Year |
Citation |
Score |
2023 |
Ghiringhelli LM, Baldauf C, Bereau T, Brockhauser S, Carbogno C, Chamanara J, Cozzini S, Curtarolo S, Draxl C, Dwaraknath S, Fekete Á, Kermode J, Koch CT, Kühbach M, Ladines AN, ... ... Scheffler M, et al. Shared metadata for data-centric materials science. Scientific Data. 10: 626. PMID 37709811 DOI: 10.1038/s41597-023-02501-8 |
0.715 |
|
2022 |
Teale AM, Helgaker T, Savin A, Adamo C, Aradi B, Arbuznikov AV, Ayers PW, Baerends EJ, Barone V, Calaminici P, Cancès E, Carter EA, Chattaraj PK, Chermette H, Ciofini I, ... ... Scheffler M, et al. DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science. Physical Chemistry Chemical Physics : Pccp. PMID 36269074 DOI: 10.1039/d2cp02827a |
0.442 |
|
2022 |
Foppa L, Purcell TAR, Levchenko SV, Scheffler M, Ghringhelli LM. Hierarchical Symbolic Regression for Identifying Key Physical Parameters Correlated with Bulk Properties of Perovskites. Physical Review Letters. 129: 055301. PMID 35960572 DOI: 10.1103/PhysRevLett.129.055301 |
0.713 |
|
2022 |
Foppa L, Sutton C, Ghiringhelli LM, De S, Löser P, Schunk SA, Schäfer A, Scheffler M. Learning Design Rules for Selective Oxidation Catalysts from High-Throughput Experimentation and Artificial Intelligence. Acs Catalysis. 12: 2223-2232. PMID 35223138 DOI: 10.1021/acscatal.1c04793 |
0.66 |
|
2022 |
Mazheika A, Wang YG, Valero R, Viñes F, Illas F, Ghiringhelli LM, Levchenko SV, Scheffler M. Artificial-intelligence-driven discovery of catalyst genes with application to CO activation on semiconductor oxides. Nature Communications. 13: 419. PMID 35058444 DOI: 10.1038/s41467-022-28042-z |
0.722 |
|
2021 |
Andersen CW, Armiento R, Blokhin E, Conduit GJ, Dwaraknath S, Evans ML, Fekete Á, Gopakumar A, Gražulis S, Merkys A, Mohamed F, Oses C, Pizzi G, Rignanese GM, Scheidgen M, ... ... Scheffler M, et al. OPTIMADE, an API for exchanging materials data. Scientific Data. 8: 217. PMID 34385453 DOI: 10.1038/s41597-021-00974-z |
0.426 |
|
2020 |
Sutton C, Boley M, Ghiringhelli LM, Rupp M, Vreeken J, Scheffler M. Identifying domains of applicability of machine learning models for materials science. Nature Communications. 11: 4428. PMID 32887879 DOI: 10.1038/S41467-020-17112-9 |
0.668 |
|
2020 |
Knoop F, Purcell TAR, Scheffler M, Carbogno C. Anharmonicity Measure for Materials Physical Review Materials. 4. DOI: 10.1103/Physrevmaterials.4.083809 |
0.316 |
|
2020 |
Zacharias M, Scheffler M, Carbogno C. Fully anharmonic nonperturbative theory of vibronically renormalized electronic band structures Physical Review B. 102: 45126. DOI: 10.1103/Physrevb.102.045126 |
0.354 |
|
2019 |
Shen T, Zhu Z, Zhang IY, Scheffler M. Massive-parallel Implementation of the Resolution-of-Identity Coupled-cluster Approaches in the Numeric Atom-centered Orbital Framework for Molecular Systems. Journal of Chemical Theory and Computation. PMID 31361960 DOI: 10.1021/Acs.Jctc.8B01294 |
0.314 |
|
2019 |
Bartel CJ, Sutton C, Goldsmith BR, Ouyang R, Musgrave CB, Ghiringhelli LM, Scheffler M. New tolerance factor to predict the stability of perovskite oxides and halides. Science Advances. 5: eaav0693. PMID 30783625 DOI: 10.1126/Sciadv.Aav0693 |
0.782 |
|
2019 |
Wang XG, Chaka A, Scheffler M. Effect of the environment on alpha-Al2O3 (0001) surface structures Physical Review Letters. 84: 3650-3. PMID 11019168 DOI: 10.1103/Physrevlett.84.3650 |
0.382 |
|
2019 |
Gross A, Wilke S, Scheffler M. Six-dimensional quantum dynamics of adsorption and desorption of H2 at Pd(100): Steering and steric effects. Physical Review Letters. 75: 2718-2721. PMID 10059387 DOI: 10.1103/Physrevlett.75.2718 |
0.336 |
|
2019 |
Methfessel M, Scheffler M. Electronic structure and bonding in the metallocarbohedrene Ti8C12. Physical Review Letters. 70: 29-32. PMID 10053250 DOI: 10.1103/Physrevlett.70.29 |
0.377 |
|
2019 |
Cho JH, Scheffler M. Ab initio pseudopotential study of Fe, Co, and Ni employing the spin-polarized LAPW approach. Physical Review. B, Condensed Matter. 53: 10685-10689. PMID 9982633 DOI: 10.1103/Physrevb.53.10685 |
0.335 |
|
2019 |
Goldsmith BR, Florian J, Liu J, Gruene P, Lyon JT, Rayner DM, Fielicke A, Scheffler M, Ghiringhelli LM. Two-to-three dimensional transition in neutral gold clusters: The crucial role of van der Waals interactions and temperature Physical Review Materials. 3. DOI: 10.1103/Physrevmaterials.3.016002 |
0.718 |
|
2019 |
Zhou Y, Scheffler M, Ghiringhelli LM. Determining surface phase diagrams including anharmonic effects Physical Review B. 100. DOI: 10.1103/Physrevb.100.174106 |
0.305 |
|
2019 |
Zhang IY, Logsdail AJ, Ren X, Levchenko SV, Ghiringhelli L, Scheffler M. Main-group test set for materials science and engineering with user-friendly graphical tools for error analysis: systematic benchmark of the numerical and intrinsic errors in state-of-the-art electronic-structure approximations New Journal of Physics. 21: 013025. DOI: 10.1088/1367-2630/Aaf751 |
0.767 |
|
2019 |
Schewski R, Lion K, Fiedler A, Wouters C, Popp A, Levchenko SV, Schulz T, Schmidbauer M, Bin Anooz S, Grüneberg R, Galazka Z, Wagner G, Irmscher K, Scheffler M, Draxl C, et al. Step-flow growth in homoepitaxy of β-Ga2O3 (100)—The influence of the miscut direction and faceting Apl Materials. 7: 022515. DOI: 10.1063/1.5054943 |
0.761 |
|
2019 |
Andersen M, Levchenko SV, Scheffler M, Reuter K. Beyond Scaling Relations for the Description of Catalytic Materials Acs Catalysis. 9: 2752-2759. DOI: 10.1021/Acscatal.8B04478 |
0.814 |
|
2019 |
Kůs P, Marek A, Köcher S, Kowalski H, Carbogno C, Scheurer C, Reuter K, Scheffler M, Lederer H. Optimizations of the eigensolvers in the ELPA library Parallel Computing. 85: 167-177. DOI: 10.1016/j.parco.2019.04.003 |
0.538 |
|
2019 |
Levchenko SV, Scheffler M. Compact representation of one-particle wavefunctions and scalar fields obtained from electronic-structure calculations Computer Physics Communications. 237: 42-46. DOI: 10.1016/J.Cpc.2018.11.004 |
0.754 |
|
2019 |
Alvermann A, Basermann A, Bungartz H, Carbogno C, Ernst D, Fehske H, Futamura Y, Galgon M, Hager G, Huber S, Huckle T, Ida A, Imakura A, Kawai M, Köcher S, ... ... Scheffler M, et al. Benefits from using mixed precision computations in the ELPA-AEO and ESSEX-II eigensolver projects Japan Journal of Industrial and Applied Mathematics. 36: 699-717. DOI: 10.1007/S13160-019-00360-8 |
0.6 |
|
2019 |
Wang H, Levchenko SV, Schultz T, Koch N, Scheffler M, Rossi M. Modulation of the Work Function by the Atomic Structure of Strong Organic Electron Acceptors on H‐Si(111) Advanced Electronic Materials. 5: 1800891. DOI: 10.1002/Aelm.201800891 |
0.747 |
|
2018 |
Oses C, Gossett E, Hicks D, Rose F, Mehl MJ, Perim E, Takeuchi I, Sanvito S, Scheffler M, Lederer Y, Levy O, Toher C, Curtarolo S. AFLOW-CHULL: Cloud-Oriented Platform for Autonomous Phase Stability Analysis. Journal of Chemical Information and Modeling. PMID 30188699 DOI: 10.1021/Acs.Jcim.8B00393 |
0.313 |
|
2018 |
Rasim K, Ramlau R, Leithe-Jasper A, Mori T, Burkhardt U, Borrmann H, Schnelle W, Carbogno C, Scheffler M, Grin Y. New facets of the known material - local atomic arrangements and band structure of boron carbide. Angewandte Chemie (International Ed. in English). PMID 29577533 DOI: 10.1002/Anie.201800804 |
0.335 |
|
2018 |
Shang H, Raimbault N, Rinke P, Scheffler M, Rossi M, Carbogno C. All-electron, real-space perturbation theory for homogeneous electric fields: theory, implementation, and application within DFT New Journal of Physics. 20: 073040. DOI: 10.1088/1367-2630/Aace6D |
0.386 |
|
2018 |
Zhang G, Reilly AM, Tkatchenko A, Scheffler M. Performance of various density-functional approximations for cohesive properties of 64 bulk solids New Journal of Physics. 20: 063020. DOI: 10.1088/1367-2630/Aac7F0 |
0.572 |
|
2018 |
Kokott S, Levchenko SV, Rinke P, Scheffler M. First-principles supercell calculations of small polarons with proper account for long-range polarization effects New Journal of Physics. 20: 033023. DOI: 10.1088/1367-2630/Aaaf44 |
0.777 |
|
2017 |
Bhattacharya A, Carbogno C, Böhme B, Baitinger M, Grin Y, Scheffler M. Formation of Vacancies in Si- and Ge-based Clathrates: Role of Electron Localization and Symmetry Breaking. Physical Review Letters. 118: 236401. PMID 28644655 DOI: 10.1103/Physrevlett.118.236401 |
0.771 |
|
2017 |
Perdew JP, Yang W, Burke K, Yang Z, Gross EK, Scheffler M, Scuseria GE, Henderson TM, Zhang IY, Ruzsinszky A, Peng H, Sun J, Trushin E, Görling A. Understanding band gaps of solids in generalized Kohn-Sham theory. Proceedings of the National Academy of Sciences of the United States of America. PMID 28265085 DOI: 10.1073/Pnas.1621352114 |
0.546 |
|
2017 |
Goldsmith BR, Boley M, Vreeken J, Scheffler M, Ghiringhelli LM. Uncovering structure-property relationships of materials by subgroup discovery New Journal of Physics. 19: 013031. DOI: 10.1088/1367-2630/Aa57C2 |
0.717 |
|
2017 |
Ghiringhelli LM, Vybiral J, Ahmetcik E, Ouyang R, Levchenko SV, Draxl C, Scheffler M. Learning physical descriptors for materials science by compressed sensing New Journal of Physics. 19: 23017. DOI: 10.1088/1367-2630/Aa57Bf |
0.732 |
|
2017 |
Shang H, Carbogno C, Rinke P, Scheffler M. Lattice dynamics calculations based on density-functional perturbation theory in real space Computer Physics Communications. 215: 26-46. DOI: 10.1016/J.Cpc.2017.02.001 |
0.375 |
|
2017 |
Simon U, Alarcón Villaseca S, Shang H, Levchenko SV, Arndt S, Epping JD, Görke O, Scheffler M, Schomäcker R, van Tol J, Ozarowski A, Dinse K. Li/MgO Catalysts Doped with Alio-valent Ions. Part II: Local Topology Unraveled by EPR/NMR and DFT Modeling Chemcatchem. 9: 3597-3610. DOI: 10.1002/Cctc.201700610 |
0.739 |
|
2016 |
Zhang IY, Rinke P, Perdew JP, Scheffler M. Towards Efficient Orbital-Dependent Density Functionals for Weak and Strong Correlation. Physical Review Letters. 117: 133002. PMID 27715089 DOI: 10.1103/Physrevlett.117.133002 |
0.353 |
|
2016 |
Lejaeghere K, Bihlmayer G, Björkman T, Blaha P, Blügel S, Blum V, Caliste D, Castelli IE, Clark SJ, Dal Corso A, de Gironcoli S, Deutsch T, Dewhurst JK, Di Marco I, Draxl C, ... ... Scheffler M, et al. Reproducibility in density functional theory calculations of solids. Science (New York, N.Y.). 351: aad3000. PMID 27013736 DOI: 10.1126/Science.Aad3000 |
0.788 |
|
2016 |
Atalla V, Zhang IY, Hofmann OT, Ren X, Rinke P, Scheffler M. Enforcing the linear behavior of the total energy with hybrid functionals: Implications for charge transfer, interaction energies, and the random-phase approximation Physical Review B. 94. DOI: 10.1103/Physrevb.94.035140 |
0.379 |
|
2016 |
Chibani W, Ren X, Scheffler M, Rinke P. Self-consistent Green's function embedding for advanced electronic structure methods based on a dynamical mean-field concept Physical Review B - Condensed Matter and Materials Physics. 93. DOI: 10.1103/Physrevb.93.165106 |
0.354 |
|
2016 |
Casadei M, Ren X, Rinke P, Rubio A, Scheffler M. Density functional theory study of the α-γ Phase transition in cerium: Role of electron correlation and f -orbital localization Physical Review B - Condensed Matter and Materials Physics. 93. DOI: 10.1103/Physrevb.93.075153 |
0.326 |
|
2016 |
Zhang IY, Rinke P, Scheffler M. Wave-function inspired density functional applied to the H2/${{\rm{H}}}_{2}^{+}$ challenge New Journal of Physics. 18: 073026. DOI: 10.1088/1367-2630/18/7/073026 |
0.336 |
|
2015 |
van Setten MJ, Caruso F, Sharifzadeh S, Ren X, Scheffler M, Liu F, Lischner J, Lin L, Deslippe JR, Louie SG, Yang C, Weigend F, Neaton JB, Evers F, Rinke P. GW100: Benchmarking G0W0 for Molecular Systems. Journal of Chemical Theory and Computation. 11: 5665-5687. PMID 26642984 DOI: 10.1021/Acs.Jctc.5B00453 |
0.787 |
|
2015 |
Hofmann OT, Rinke P, Scheffler M, Heimel G. Integer versus Fractional Charge Transfer at Metal(/Insulator)/Organic Interfaces: Cu(/NaCl)/TCNE. Acs Nano. 9: 5391-404. PMID 25905769 DOI: 10.1021/Acsnano.5B01164 |
0.322 |
|
2015 |
Sezen H, Shang H, Bebensee F, Yang C, Buchholz M, Nefedov A, Heissler S, Carbogno C, Scheffler M, Rinke P, Wöll C. Evidence for photogenerated intermediate hole polarons in ZnO. Nature Communications. 6: 6901. PMID 25902307 DOI: 10.1038/Ncomms7901 |
0.326 |
|
2015 |
Ghiringhelli LM, Vybiral J, Levchenko SV, Draxl C, Scheffler M. Big data of materials science: critical role of the descriptor. Physical Review Letters. 114: 105503. PMID 25815947 DOI: 10.1103/Physrevlett.114.105503 |
0.736 |
|
2015 |
Schubert F, Rossi M, Baldauf C, Pagel K, Warnke S, von Helden G, Filsinger F, Kupser P, Meijer G, Salwiczek M, Koksch B, Scheffler M, Blum V. Exploring the conformational preferences of 20-residue peptides in isolation: Ac-Ala19-Lys + H(+)vs. Ac-Lys-Ala19 + H(+) and the current reach of DFT. Physical Chemistry Chemical Physics : Pccp. 17: 7373-85. PMID 25700010 DOI: 10.1039/C4Cp05541A |
0.62 |
|
2015 |
Schubert F, Pagel K, Rossi M, Warnke S, Salwiczek M, Koksch B, von Helden G, Blum V, Baldauf C, Scheffler M. Native like helices in a specially designed β peptide in the gas phase. Physical Chemistry Chemical Physics : Pccp. 17: 5376-85. PMID 25611682 DOI: 10.1039/C4Cp05216A |
0.591 |
|
2015 |
Pinheiro M, Caldas MJ, Rinke P, Blum V, Scheffler M. Length dependence of ionization potentials of transacetylenes: Internally consistent DFT/ GW approach Physical Review B - Condensed Matter and Materials Physics. 92. DOI: 10.1103/Physrevb.92.195134 |
0.598 |
|
2015 |
Richter NA, Stavale F, Levchenko SV, Nilius N, Freund HJ, Scheffler M. Defect complexes in Li-doped MgO Physical Review B - Condensed Matter and Materials Physics. 91. DOI: 10.1103/Physrevb.91.195305 |
0.762 |
|
2015 |
Hellgren M, Caruso F, Rohr DR, Ren X, Rubio A, Scheffler M, Rinke P. Static correlation and electron localization in molecular dimers from the self-consistent RPA and GW approximation Physical Review B - Condensed Matter and Materials Physics. 91. DOI: 10.1103/Physrevb.91.165110 |
0.331 |
|
2015 |
Nemec L, Lazarevic F, Rinke P, Scheffler M, Blum V. Why graphene growth is very different on the C face than on the Si face of SiC: Insights from surface equilibria and the (3×3)-3C-SiC(1¯ 1¯ 1¯) reconstruction Physical Review B - Condensed Matter and Materials Physics. 91. DOI: 10.1103/Physrevb.91.161408 |
0.607 |
|
2015 |
Sinai O, Hofmann OT, Rinke P, Scheffler M, Heimel G, Kronik L. Multiscale approach to the electronic structure of doped semiconductor surfaces Physical Review B - Condensed Matter and Materials Physics. 91. DOI: 10.1103/Physrevb.91.075311 |
0.368 |
|
2015 |
Ihrig AC, Wieferink J, Zhang IY, Ropo M, Ren X, Rinke P, Scheffler M, Blum V. Accurate localized resolution of identity approach for linear-scaling hybrid density functionals and for many-body perturbation theory New Journal of Physics. 17. DOI: 10.1088/1367-2630/17/9/093020 |
0.644 |
|
2015 |
Hoffmann MJ, Scheffler M, Reuter K. Multi-lattice kinetic Monte Carlo simulations from first principles: Reduction of the Pd(100) surface oxide by CO Acs Catalysis. 5: 1199-1209. DOI: 10.1021/Cs501352T |
0.674 |
|
2015 |
Levchenko SV, Ren X, Wieferink J, Johanni R, Rinke P, Blum V, Scheffler M. Hybrid functionals for large periodic systems in an all-electron, numeric atom-centered basis framework Computer Physics Communications. 192: 60-69. DOI: 10.1016/J.Cpc.2015.02.021 |
0.802 |
|
2015 |
Knuth F, Carbogno C, Atalla V, Blum V, Scheffler M. All-electron formalism for total energy strain derivatives and stress tensor components for numeric atom-centered orbitals Computer Physics Communications. 190: 33-50. DOI: 10.1016/J.Cpc.2015.01.003 |
0.615 |
|
2014 |
Liu W, Tkatchenko A, Scheffler M. Modeling adsorption and reactions of organic molecules at metal surfaces. Accounts of Chemical Research. 47: 3369-77. PMID 24915492 DOI: 10.1021/Ar500118Y |
0.625 |
|
2014 |
Rossi M, Chutia S, Scheffler M, Blum V. Validation challenge of density-functional theory for peptides-example of Ac-Phe-Ala5-LysH(+). The Journal of Physical Chemistry. A. 118: 7349-59. PMID 24405171 DOI: 10.1021/Jp412055R |
0.613 |
|
2014 |
Carbogno C, Levi CG, Van De Walle CG, Scheffler M. Ferroelastic switching of doped zirconia: Modeling and understanding from first principles Physical Review B - Condensed Matter and Materials Physics. 90. DOI: 10.1103/Physrevb.90.144109 |
0.341 |
|
2014 |
Yan Q, Rinke P, Janotti A, Scheffler M, Van De Walle CG. Effects of strain on the band structure of group-III nitrides Physical Review B - Condensed Matter and Materials Physics. 90. DOI: 10.1103/Physrevb.90.125118 |
0.663 |
|
2014 |
Bhattacharya S, Levchenko SV, Ghiringhelli LM, Scheffler M. Efficient ab initio schemes for finding thermodynamically stable and metastable atomic structures: Benchmark of cascade genetic algorithms New Journal of Physics. 16. DOI: 10.1088/1367-2630/16/12/123016 |
0.786 |
|
2014 |
Baldauf C, Ropo M, Blum V, Scheffler M. How mono-valent cations bend peptide turns and a first-principles database of amino acids and dipeptides Aip Conference Proceedings. 1618: 119-120. DOI: 10.1063/1.4897692 |
0.487 |
|
2014 |
Yan Q, Janotti A, Scheffler M, Van De Walle CG. Origins of optical absorption and emission lines in AlN Applied Physics Letters. 105. DOI: 10.1063/1.4895786 |
0.645 |
|
2013 |
Hansen K, Montavon G, Biegler F, Fazli S, Rupp M, Scheffler M, von Lilienfeld OA, Tkatchenko A, Müller KR. Assessment and Validation of Machine Learning Methods for Predicting Molecular Atomization Energies. Journal of Chemical Theory and Computation. 9: 3404-19. PMID 26584096 DOI: 10.1021/Ct400195D |
0.559 |
|
2013 |
Caruso F, Rohr DR, Hellgren M, Ren X, Rinke P, Rubio A, Scheffler M. Bond breaking and bond formation: how electron correlation is captured in many-body perturbation theory and density-functional theory. Physical Review Letters. 110: 146403. PMID 25167014 DOI: 10.1103/Physrevlett.110.146403 |
0.377 |
|
2013 |
Xu Y, Hofmann OT, Schlesinger R, Winkler S, Frisch J, Niederhausen J, Vollmer A, Blumstengel S, Henneberger F, Koch N, Rinke P, Scheffler M. Space-charge transfer in hybrid inorganic-organic systems. Physical Review Letters. 111: 226802. PMID 24329464 DOI: 10.1103/Physrevlett.111.226802 |
0.401 |
|
2013 |
Hofmann OT, Deinert JC, Xu Y, Rinke P, Stähler J, Wolf M, Scheffler M. Large work function reduction by adsorption of a molecule with a negative electron affinity: pyridine on ZnO(1010). The Journal of Chemical Physics. 139: 174701. PMID 24206316 DOI: 10.1063/1.4827017 |
0.484 |
|
2013 |
Santra B, Klimes J, Tkatchenko A, Alfè D, Slater B, Michaelides A, Car R, Scheffler M. On the accuracy of van der Waals inclusive density-functional theory exchange-correlation functionals for ice at ambient and high pressures. The Journal of Chemical Physics. 139: 154702. PMID 24160528 DOI: 10.1063/1.4824481 |
0.782 |
|
2013 |
Bhattacharya S, Levchenko SV, Ghiringhelli LM, Scheffler M. Stability and metastability of clusters in a reactive atmosphere: theoretical evidence for unexpected stoichiometries of MgMOx. Physical Review Letters. 111: 135501. PMID 24116790 DOI: 10.1103/Physrevlett.111.135501 |
0.794 |
|
2013 |
Nemec L, Blum V, Rinke P, Scheffler M. Thermodynamic equilibrium conditions of graphene films on SiC. Physical Review Letters. 111: 065502. PMID 23971583 DOI: 10.1103/Physrevlett.111.065502 |
0.6 |
|
2013 |
Richter NA, Sicolo S, Levchenko SV, Sauer J, Scheffler M. Concentration of vacancies at metal-oxide surfaces: case study of MgO(100). Physical Review Letters. 111: 045502. PMID 23931382 DOI: 10.1103/Physrevlett.111.045502 |
0.787 |
|
2013 |
Baldauf C, Pagel K, Warnke S, von Helden G, Koksch B, Blum V, Scheffler M. How cations change peptide structure. Chemistry (Weinheim An Der Bergstrasse, Germany). 19: 11224-34. PMID 23853047 DOI: 10.1002/Chem.201204554 |
0.594 |
|
2013 |
Rossi M, Scheffler M, Blum V. Impact of vibrational entropy on the stability of unsolvated peptide helices with increasing length. The Journal of Physical Chemistry. B. 117: 5574-84. PMID 23570562 DOI: 10.1021/Jp402087E |
0.595 |
|
2013 |
Bhattacharya S, Levchenko SV, Ghiringhelli LM, Scheffler M. Stability and metastability of clusters in a reactive atmosphere: Theoretical evidence for unexpected stoichiometries of MgMO x Physical Review Letters. 111. DOI: 10.1103/PhysRevLett.111.135501 |
0.704 |
|
2013 |
Atalla V, Yoon M, Caruso F, Rinke P, Scheffler M. Hybrid density functional theory meets quasiparticle calculations: A consistent electronic structure approach Physical Review B - Condensed Matter and Materials Physics. 88. DOI: 10.1103/Physrevb.88.165122 |
0.382 |
|
2013 |
Caruso F, Rinke P, Ren X, Rubio A, Scheffler M. Self-consistent GW: All-electron implementation with localized basis functions Physical Review B - Condensed Matter and Materials Physics. 88. DOI: 10.1103/Physrevb.88.075105 |
0.394 |
|
2013 |
Ren X, Rinke P, Scuseria GE, Scheffler M. Renormalized second-order perturbation theory for the electron correlation energy: Concept, implementation, and benchmarks Physical Review B - Condensed Matter and Materials Physics. 88. DOI: 10.1103/Physrevb.88.035120 |
0.391 |
|
2013 |
Schlesinger R, Xu Y, Hofmann OT, Winkler S, Frisch J, Niederhausen J, Vollmer A, Blumstengel S, Henneberger F, Rinke P, Scheffler M, Koch N. Controlling the work function of ZnO and the energy-level alignment at the interface to organic semiconductors with a molecular electron acceptor Physical Review B - Condensed Matter and Materials Physics. 87. DOI: 10.1103/Physrevb.87.155311 |
0.38 |
|
2013 |
Ghiringhelli LM, Gruene P, Lyon JT, Rayner DM, Meijer G, Fielicke A, Scheffler M. Not so loosely bound rare gas atoms: Finite-temperature vibrational fingerprints of neutral gold-cluster complexes New Journal of Physics. 15. DOI: 10.1088/1367-2630/15/8/083003 |
0.339 |
|
2013 |
Liu W, Ruiz VG, Zhang GX, Santra B, Ren X, Scheffler M, Tkatchenko A. Structure and energetics of benzene adsorbed on transition-metal surfaces: Density-functional theory with van der Waals interactions including collective substrate response New Journal of Physics. 15. DOI: 10.1088/1367-2630/15/5/053046 |
0.784 |
|
2013 |
Schumann T, Dubslaff M, Oliveira MH, Hanke M, Fromm F, Seyller T, Nemec L, Blum V, Scheffler M, Lopes JMJ, Riechert H. Structural investigation of nanocrystalline graphene grown on (6√3 × 6√3)R30°-reconstructed SiC surfaces by molecular beam epitaxy New Journal of Physics. 15. DOI: 10.1088/1367-2630/15/12/123034 |
0.602 |
|
2013 |
Zhang IY, Ren X, Rinke P, Blum V, Scheffler M. Numeric atom-centered-orbital basis sets with valence-correlation consistency from H to Ar New Journal of Physics. 15. DOI: 10.1088/1367-2630/15/12/123033 |
0.631 |
|
2013 |
Hofmann OT, Atalla V, Moll N, Rinke P, Scheffler M. Interface dipoles of organic molecules on Ag(111) in hybrid density-functional theory New Journal of Physics. 15. DOI: 10.1088/1367-2630/15/12/123028 |
0.645 |
|
2013 |
Yu J, Scheffler M, Metiu H. Oxidative dehydrogenation of methane by isolated vanadium oxide clusters supported on Au (111) and Ag (111) surfaces Journal of Physical Chemistry C. 117: 18475-18483. DOI: 10.1021/Jp4052962 |
0.543 |
|
2013 |
Kendelewicz T, Kaya S, Newberg JT, Bluhm H, Mulakaluri N, Moritz W, Scheffler M, Nilsson A, Pentcheva R, Brown GE. X-ray photoemission and density functional theory study of the interaction of water vapor with the Fe3O4(001) surface at near-ambient conditions Journal of Physical Chemistry C. 117: 2719-2733. DOI: 10.1021/Jp3078024 |
0.35 |
|
2013 |
Hansen K, Montavon G, Biegler F, Fazli S, Rupp M, Scheffler M, Von Lilienfeld OA, Tkatchenko A, Müller KR. Assessment and validation of machine learning methods for predicting molecular atomization energies Journal of Chemical Theory and Computation. 9: 3404-3419. DOI: 10.1021/ct400195d |
0.471 |
|
2013 |
Jiang H, Gómez-Abal RI, Li XZ, Meisenbichler C, Ambrosch-Draxl C, Scheffler M. FHI-gap: A GW code based on the all-electron augmented plane wave method Computer Physics Communications. 184: 348-366. DOI: 10.1016/J.Cpc.2012.09.018 |
0.361 |
|
2013 |
Schubert F, Rossi M, Baldauf C, Blum V, Scheffler M. How a Simple Sequence Change Induces Antipodal Folding Characteristics: Ac-Ala19-Lys + H+ Vs. Ac-Lys-Ala19 + H+ Biophysical Journal. 104: 55a. DOI: 10.1016/J.Bpj.2012.11.343 |
0.609 |
|
2012 |
Liu W, Savara A, Ren X, Ludwig W, Dostert KH, Schauermann S, Tkatchenko A, Freund HJ, Scheffler M. Toward Low-Temperature Dehydrogenation Catalysis: Isophorone Adsorbed on Pd(111). The Journal of Physical Chemistry Letters. 3: 582-6. PMID 26286153 DOI: 10.1021/Jz300117G |
0.605 |
|
2012 |
Casadei M, Ren X, Rinke P, Rubio A, Scheffler M. Density-functional theory for f-electron systems: the α-γ phase transition in cerium. Physical Review Letters. 109: 146402. PMID 23083262 DOI: 10.1103/Physrevlett.109.146402 |
0.331 |
|
2012 |
Tkatchenko A, DiStasio RA, Car R, Scheffler M. Accurate and efficient method for many-body van der Waals interactions. Physical Review Letters. 108: 236402. PMID 23003978 DOI: 10.1103/Physrevlett.108.236402 |
0.658 |
|
2012 |
Ruiz VG, Liu W, Zojer E, Scheffler M, Tkatchenko A. Density-functional theory with screened van der Waals interactions for the modeling of hybrid inorganic-organic systems. Physical Review Letters. 108: 146103. PMID 22540809 DOI: 10.1103/Physrevlett.108.146103 |
0.622 |
|
2012 |
Rinke P, Schleife A, Kioupakis E, Janotti A, Rödl C, Bechstedt F, Scheffler M, Van de Walle CG. First-principles optical spectra for F centers in MgO. Physical Review Letters. 108: 126404. PMID 22540604 DOI: 10.1103/Physrevlett.108.126404 |
0.698 |
|
2012 |
Ramprasad R, Zhu H, Rinke P, Scheffler M. New perspective on formation energies and energy levels of point defects in nonmetals. Physical Review Letters. 108: 066404. PMID 22401094 DOI: 10.1103/Physrevlett.108.066404 |
0.345 |
|
2012 |
Liu W, Carrasco J, Santra B, Michaelides A, Scheffler M, Tkatchenko A. Benzene adsorbed on metals: Concerted effect of covalency and van der Waals bonding Physical Review B - Condensed Matter and Materials Physics. 86. DOI: 10.1103/Physrevb.86.245405 |
0.778 |
|
2012 |
Jiang H, Rinke P, Scheffler M. Electronic properties of lanthanide oxides from the GW perspective Physical Review B - Condensed Matter and Materials Physics. 86. DOI: 10.1103/Physrevb.86.125115 |
0.365 |
|
2012 |
Caruso F, Rinke P, Ren X, Scheffler M, Rubio A. Unified description of ground and excited states of finite systems: The self-consistent GW approach Physical Review B - Condensed Matter and Materials Physics. 86. DOI: 10.1103/Physrevb.86.081102 |
0.346 |
|
2012 |
Kim HJ, Tkatchenko A, Cho JH, Scheffler M. Benzene adsorbed on Si(001): The role of electron correlation and finite temperature Physical Review B - Condensed Matter and Materials Physics. 85. DOI: 10.1103/Physrevb.85.041403 |
0.617 |
|
2012 |
Ren X, Rinke P, Blum V, Wieferink J, Tkatchenko A, Sanfilippo A, Reuter K, Scheffler M. Resolution-of-identity approach to Hartree-Fock, hybrid density functionals, RPA, MP2 and GW with numeric atom-centered orbital basis functions New Journal of Physics. 14. DOI: 10.1088/1367-2630/14/5/053020 |
0.805 |
|
2012 |
Paier J, Ren X, Rinke P, Scuseria GE, Grüneis A, Kresse G, Scheffler M. Assessment of correlation energies based on the random-phase approximation New Journal of Physics. 14. DOI: 10.1088/1367-2630/14/4/043002 |
0.34 |
|
2012 |
Li XZ, Gómez-Abal R, Jiang H, Ambrosch-Draxl C, Scheffler M. Impact of widely used approximations to the G 0W 0 method: An all-electron perspective New Journal of Physics. 14. DOI: 10.1088/1367-2630/14/2/023006 |
0.329 |
|
2012 |
Yan Q, Rinke P, Winkelnkemper M, Qteish A, Bimberg D, Scheffler M, Van De Walle CG. Strain effects and band parameters in MgO, ZnO, and CdO Applied Physics Letters. 101. DOI: 10.1063/1.4759107 |
0.669 |
|
2012 |
Yan Q, Janotti A, Scheffler M, Van De Walle CG. Role of nitrogen vacancies in the luminescence of Mg-doped GaN Applied Physics Letters. 100. DOI: 10.1063/1.3699009 |
0.634 |
|
2012 |
Baldauf C, Pagel K, Warnke S, von Helden G, Meijer G, Koksch B, Blum V, Scheffler M. Local Conformational Preferences of Peptides Near Attached Cations: Structure Determination by First-Principles Theory and IR-Spectroscopy Biophysical Journal. 102: 46a. DOI: 10.1016/J.Bpj.2011.11.280 |
0.619 |
|
2011 |
Marom N, Tkatchenko A, Rossi M, Gobre VV, Hod O, Scheffler M, Kronik L. Dispersion Interactions with Density-Functional Theory: Benchmarking Semiempirical and Interatomic Pairwise Corrected Density Functionals. Journal of Chemical Theory and Computation. 7: 3944-51. PMID 26598340 DOI: 10.1021/Ct2005616 |
0.59 |
|
2011 |
Zhang GX, Tkatchenko A, Paier J, Appel H, Scheffler M. Van der Waals interactions in ionic and semiconductor solids. Physical Review Letters. 107: 245501. PMID 22243011 DOI: 10.1103/Physrevlett.107.245501 |
0.616 |
|
2011 |
Santra B, Klimeš J, Alfè D, Tkatchenko A, Slater B, Michaelides A, Car R, Scheffler M. Hydrogen bonds and van der waals forces in ice at ambient and high pressures. Physical Review Letters. 107: 185701. PMID 22107644 DOI: 10.1103/Physrevlett.107.185701 |
0.782 |
|
2011 |
Freund HJ, Meijer G, Scheffler M, Schlögl R, Wolf M. CO oxidation as a prototypical reaction for heterogeneous processes. Angewandte Chemie (International Ed. in English). 50: 10064-94. PMID 21960461 DOI: 10.1002/Anie.201101378 |
0.331 |
|
2011 |
Estreicher SK, Backlund DJ, Carbogno C, Scheffler M. Activation energies for diffusion of defects in silicon: the role of the exchange-correlation functional. Angewandte Chemie (International Ed. in English). 50: 10221-5. PMID 21598366 DOI: 10.1002/Anie.201100733 |
0.405 |
|
2011 |
Ren X, Tkatchenko A, Rinke P, Scheffler M. Beyond the random-phase approximation for the electron correlation energy: the importance of single excitations. Physical Review Letters. 106: 153003. PMID 21568551 DOI: 10.1103/Physrevlett.106.153003 |
0.584 |
|
2011 |
Tkatchenko A, Rossi M, Blum V, Ireta J, Scheffler M. Unraveling the stability of polypeptide helices: critical role of van der Waals interactions. Physical Review Letters. 106: 118102. PMID 21469900 DOI: 10.1103/Physrevlett.106.118102 |
0.715 |
|
2011 |
Fichthorn KA, Tiwary Y, Hammerschmidt T, Kratzer P, Scheffler M. Analytic many-body potential for GaAs(001) homoepitaxy: Bulk and surface properties Physical Review B - Condensed Matter and Materials Physics. 83. DOI: 10.1103/Physrevb.83.195328 |
0.409 |
|
2011 |
Yoon M, Miyamoto Y, Scheffler M. Enhanced dipole moments in photo-excited TTF-TCNQ dimers New Journal of Physics. 13. DOI: 10.1088/1367-2630/13/7/073039 |
0.314 |
|
2011 |
Yan Q, Rinke P, Winkelnkemper M, Qteish A, Bimberg D, Scheffler M, Van De Walle CG. Band parameters and strain effects in ZnO and group-III nitrides Semiconductor Science and Technology. 26. DOI: 10.1088/0268-1242/26/1/014037 |
0.675 |
|
2011 |
Arndt S, Laugel G, Levchenko S, Horn R, Baerns M, Scheffler M, Schlögl R, Schomäcker R. A critical assessment of Li/MgO-Based catalysts for the oxidative coupling of methane Catalysis Reviews - Science and Engineering. 53: 424-514. DOI: 10.1080/01614940.2011.613330 |
0.743 |
|
2010 |
Marom N, Tkatchenko A, Scheffler M, Kronik L. Describing Both Dispersion Interactions and Electronic Structure Using Density Functional Theory: The Case of Metal-Phthalocyanine Dimers. Journal of Chemical Theory and Computation. 6: 81-90. PMID 26614321 DOI: 10.1021/Ct900410J |
0.591 |
|
2010 |
Piccinin S, Zafeiratos S, Stampfl C, Hansen TW, Hävecker M, Teschner D, Bukhtiyarov VI, Girgsdies F, Knop-Gericke A, Schlögl R, Scheffler M. Alloy catalyst in a reactive environment: the example of ag-cu particles for ethylene epoxidation. Physical Review Letters. 104: 035503. PMID 20366656 DOI: 10.1103/Physrevlett.104.035503 |
0.54 |
|
2010 |
Tkatchenko A, Romaner L, Hofmann OT, Zojer E, Ambrosch-Draxl C, Scheffler M. Van der waals interactions between organic adsorbates and at organic/inorganic interfaces Mrs Bulletin. 35: 435-442. DOI: 10.1557/Mrs2010.581 |
0.573 |
|
2010 |
Havu P, Blum V, Havu V, Rinke P, Scheffler M. Large-scale surface reconstruction energetics of Pt(100) and Au(100) by all-electron density functional theory Physical Review B - Condensed Matter and Materials Physics. 82. DOI: 10.1103/Physrevb.82.161418 |
0.64 |
|
2010 |
Jiang H, Gomez-Abal RI, Rinke P, Scheffler M. First-principles modeling of localized d states with the GW@LDA+U approach Physical Review B - Condensed Matter and Materials Physics. 82. DOI: 10.1103/Physrevb.82.045108 |
0.338 |
|
2010 |
Hammerschmidt T, Kratzer P, Scheffler M. Erratum: Analytic many-body potential forInAs∕GaAssurfaces and nanostructures: Formation energy of InAs quantum dots [Phys. Rev. B77, 235303 (2008)] Physical Review B. 81. DOI: 10.1103/Physrevb.81.159905 |
0.314 |
|
2010 |
Jiang H, Gomez-Abal RI, Rinke P, Scheffler M. Electronic band structure of zirconia and hafnia polymorphs from the GW perspective Physical Review B - Condensed Matter and Materials Physics. 81. DOI: 10.1103/Physrevb.81.085119 |
0.394 |
|
2010 |
Yan Q, Rinke P, Scheffler M, Van De Walle CG. Role of strain in polarization switching in semipolar InGaN/GaN quantum wells Applied Physics Letters. 97. DOI: 10.1063/1.3507289 |
0.637 |
|
2010 |
Piccinin S, Nguyen NL, Stampfl C, Scheffler M. First-principles study of the mechanism of ethylene epoxidation over Ag-Cu particles Journal of Materials Chemistry. 20: 10521-10527. DOI: 10.1039/C0Jm01916J |
0.549 |
|
2010 |
Rossi M, Blum V, Kupser P, Von Helden G, Bierau F, Pagel K, Meijer G, Scheffler M. Secondary structure of Ac-Alan-LysH+ polyalanine peptides (n = 5,10,15) in vacuo: Helical or not? Journal of Physical Chemistry Letters. 1: 3465-3470. DOI: 10.1021/Jz101394U |
0.624 |
|
2010 |
Mulakaluri N, Pentcheva R, Scheffler M. Coverage-dependent adsorption mode of water on Fe3O 4(001): Insights from first principles calculations Journal of Physical Chemistry C. 114: 11148-11156. DOI: 10.1021/Jp100344N |
0.355 |
|
2010 |
Myrach P, Nilius N, Levchenko SV, Gonchar A, Risse T, Dinse KP, Boatner LA, Frandsen W, Horn R, Freund HJ, Schlögl R, Scheffler M. Temperature-Dependent Morphology, Magnetic and Optical Properties of Li-Doped MgO Chemcatchem. 2: 854-862. DOI: 10.1002/Cctc.201000083 |
0.773 |
|
2009 |
Mulakaluri N, Pentcheva R, Wieland M, Moritz W, Scheffler M. Partial dissociation of water on Fe3O4(001): adsorbate induced charge and orbital order. Physical Review Letters. 103: 176102. PMID 19905772 DOI: 10.1103/Physrevlett.103.176102 |
0.372 |
|
2009 |
Freysoldt C, Rinke P, Scheffler M. Controlling polarization at insulating surfaces: quasiparticle calculations for molecules adsorbed on insulator films. Physical Review Letters. 103: 056803. PMID 19792524 DOI: 10.1103/Physrevlett.103.056803 |
0.334 |
|
2009 |
Santra B, Michaelides A, Scheffler M. Coupled cluster benchmarks of water monomers and dimers extracted from density-functional theory liquid water: the importance of monomer deformations. The Journal of Chemical Physics. 131: 124509. PMID 19791896 DOI: 10.1063/1.3236840 |
0.688 |
|
2009 |
Tkatchenko A, DiStasio RA, Head-Gordon M, Scheffler M. Dispersion-corrected Møller-Plesset second-order perturbation theory. The Journal of Chemical Physics. 131: 094106. PMID 19739848 DOI: 10.1063/1.3213194 |
0.582 |
|
2009 |
Ireta J, Scheffler M. Density functional theory study of the conformational space of an infinitely long polypeptide chain. The Journal of Chemical Physics. 131: 085104. PMID 19725637 DOI: 10.1063/1.3207815 |
0.319 |
|
2009 |
Hülsen B, Scheffler M, Kratzer P. Structural stability and magnetic and electronic properties of Co2MnSi(001)/MgO heterostructures: a density-functional theory study. Physical Review Letters. 103: 046802. PMID 19659380 DOI: 10.1103/Physrevlett.103.046802 |
0.342 |
|
2009 |
Carlsson JM, Hanke F, Linic S, Scheffler M. Two-step mechanism for low-temperature oxidation of vacancies in graphene. Physical Review Letters. 102: 166104. PMID 19518729 DOI: 10.1103/Physrevlett.102.166104 |
0.56 |
|
2009 |
Carrasco J, Michaelides A, Scheffler M. Insight from first principles into the nature of the bonding between water molecules and 4d metal surfaces. The Journal of Chemical Physics. 130: 184707. PMID 19449943 DOI: 10.1063/1.3125002 |
0.412 |
|
2009 |
Jiang H, Gomez-Abal RI, Rinke P, Scheffler M. Localized and itinerant states in lanthanide oxides united by GW @ LDA+U. Physical Review Letters. 102: 126403. PMID 19392301 DOI: 10.1103/Physrevlett.102.126403 |
0.335 |
|
2009 |
Tkatchenko A, Scheffler M. Accurate molecular van der Waals interactions from ground-state electron density and free-atom reference data. Physical Review Letters. 102: 073005. PMID 19257665 DOI: 10.1103/Physrevlett.102.073005 |
0.607 |
|
2009 |
Rinke P, Janotti A, Scheffler M, Van de Walle CG. Defect formation energies without the band-gap problem: combining density-functional theory and the GW approach for the silicon self-interstitial. Physical Review Letters. 102: 026402. PMID 19257298 DOI: 10.1103/Physrevlett.102.026402 |
0.74 |
|
2009 |
Carlsson JM, Hanke F, Linic S, Scheffler M. Two-Step Mechanism for Low-Temperature Oxidation of Vacancies in Graphene Physical Review Letters. 102. DOI: 10.1103/PhysRevLett.102.166104 |
0.491 |
|
2009 |
Schnadt J, Knudsen J, Hu XL, Michaelides A, Vang RT, Reuter K, Li Z, Lægsgaard E, Scheffler M, Besenbacher F. Experimental and theoretical study of oxygen adsorption structures on Ag(111) Physical Review B - Condensed Matter and Materials Physics. 80. DOI: 10.1103/Physrevb.80.075424 |
0.661 |
|
2009 |
Ren X, Rinke P, Scheffler M. Exploring the random phase approximation: Application to CO adsorbed on Cu(111) Physical Review B. 80. DOI: 10.1103/Physrevb.80.045402 |
0.397 |
|
2009 |
Hülsen B, Scheffler M, Kratzer P. Thermodynamics of the Heusler alloyCo2−xMn1+xSi: A combined density functional theory and cluster expansion study Physical Review B. 79. DOI: 10.1103/Physrevb.79.094407 |
0.381 |
|
2009 |
Kratzer P, Chakrabarti A, Liu QKK, Scheffler M. Theory of shape evolution of InAs quantum dots on In0.5Ga0.5As/InP(001) substrate New Journal of Physics. 11: 073018. DOI: 10.1088/1367-2630/11/7/073018 |
0.336 |
|
2009 |
Tkatchenko A, DiStasio RA, Head-Gordon M, Scheffler M. Publisher’s Note: “Dispersion-corrected Møller–Plesset second-order perturbation theory” [J. Chem. Phys. 131, 094106 (2009)] The Journal of Chemical Physics. 131: 129901. DOI: 10.1063/1.3240866 |
0.514 |
|
2009 |
Yan Q, Rinke P, Scheffler M, Van De Walle CG. Strain effects in group-III nitrides: Deformation potentials for AlN, GaN, and InN Applied Physics Letters. 95. DOI: 10.1063/1.3236533 |
0.672 |
|
2009 |
Richter M, Carmele A, Butscher S, Bücking N, Milde F, Kratzer P, Scheffler M, Knorr A. Two-dimensional electron gases: Theory of ultrafast dynamics of electron-phonon interactions in graphene, surfaces, and quantum wells Journal of Applied Physics. 105: 122409. DOI: 10.1063/1.3117236 |
0.314 |
|
2009 |
Piccinin S, Stampfl C, Scheffler M. Ag-Cu alloy surfaces in an oxidizing environment: A first-principles study Surface Science. 603: 1467-1475. DOI: 10.1016/J.Susc.2008.10.050 |
0.584 |
|
2009 |
Meskine H, Matera S, Scheffler M, Reuter K, Metiu H. Examination of the concept of degree of rate control by first-principles kinetic Monte Carlo simulations Surface Science. 603: 1724-1730. DOI: 10.1016/J.Susc.2008.08.036 |
0.699 |
|
2009 |
Havu V, Blum V, Havu P, Scheffler M. Efficient O (N) integration for all-electron electronic structure calculation using numeric basis functions Journal of Computational Physics. 228: 8367-8379. DOI: 10.1016/J.Jcp.2009.08.008 |
0.608 |
|
2009 |
Blum V, Gehrke R, Hanke F, Havu P, Havu V, Ren X, Reuter K, Scheffler M. Ab initio molecular simulations with numeric atom-centered orbitals Computer Physics Communications. 180: 2175-2196. DOI: 10.1016/J.Cpc.2009.06.022 |
0.761 |
|
2008 |
Santra B, Michaelides A, Fuchs M, Tkatchenko A, Filippi C, Scheffler M. On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters. II. The water hexamer and van der Waals interactions. The Journal of Chemical Physics. 129: 194111. PMID 19026049 DOI: 10.1063/1.3012573 |
0.771 |
|
2008 |
Gómez-Abal R, Li X, Scheffler M, Ambrosch-Draxl C. Influence of the core-valence interaction and of the pseudopotential approximation on the electron self-energy in semiconductors. Physical Review Letters. 101: 106404. PMID 18851234 DOI: 10.1103/Physrevlett.101.106404 |
0.388 |
|
2008 |
Singh AK, Janotti A, Scheffler M, Van de Walle CG. Sources of electrical conductivity in SnO2. Physical Review Letters. 101: 055502. PMID 18764405 DOI: 10.1103/Physrevlett.101.055502 |
0.711 |
|
2008 |
Hortamani M, Sandratskii L, Kratzer P, Mertig I, Scheffler M. Exchange interactions and critical temperature of bulk and thin films of MnSi: A density functional theory study Physical Review B. 78. DOI: 10.1103/Physrevb.78.104402 |
0.318 |
|
2008 |
Freysoldt C, Eggert P, Rinke P, Schindlmayr A, Scheffler M. Screening in two dimensions: GW calculations for surfaces and thin films using the repeated-slab approach Physical Review B - Condensed Matter and Materials Physics. 77. DOI: 10.1103/Physrevb.77.235428 |
0.324 |
|
2008 |
Hammerschmidt T, Kratzer P, Scheffler M. Analytic many-body potential for InAs/GaAs surfaces and nanostructures: Formation energy of InAs quantum dots Physical Review B. 77. DOI: 10.1103/Physrevb.77.235303 |
0.387 |
|
2008 |
Buecking N, Kratzer P, Scheffler M, Knorr A. Linking density functional and density-matrix theory: Picosecond electron relaxation at the Si(100) surface Physical Review B. 77. DOI: 10.1103/Physrevb.77.233305 |
0.395 |
|
2008 |
Rogal J, Reuter K, Scheffler M. CO oxidation on Pd(100) at technologically relevant pressure conditions: First-principles kinetic Monte Carlo study Physical Review B. 77. DOI: 10.1103/Physrevb.77.155410 |
0.658 |
|
2008 |
Behler J, Reuter K, Scheffler M. Nonadiabatic effects in the dissociation of oxygen molecules at the Al(111) surface Physical Review B. 77. DOI: 10.1103/Physrevb.77.115421 |
0.803 |
|
2008 |
Kitchin JR, Reuter K, Scheffler M. Alloy surface segregation in reactive environments: First-principles atomistic thermodynamics study of Ag3 Pd(111) in oxygen atmospheres Physical Review B - Condensed Matter and Materials Physics. 77. DOI: 10.1103/Physrevb.77.075437 |
0.669 |
|
2008 |
Piccinin S, Stampfl C, Scheffler M. First-principles investigation of Ag-Cu alloy surfaces in an oxidizing environment Physical Review B - Condensed Matter and Materials Physics. 77. DOI: 10.1103/Physrevb.77.075426 |
0.596 |
|
2008 |
Rinke P, Winkelnkemper M, Qteish A, Bimberg D, Neugebauer J, Scheffler M. Consistent set of band parameters for the group-III nitrides AlN, GaN, and InN Physical Review B. 77. DOI: 10.1103/Physrevb.77.075202 |
0.324 |
|
2008 |
Li B, Michaelides A, Scheffler M. How strong is the bond between water and salt? Surface Science. 602: L135-L138. DOI: 10.1016/J.Susc.2008.09.039 |
0.335 |
|
2008 |
Pentcheva R, Moritz W, Rundgren J, Frank S, Schrupp D, Scheffler M. A combined DFT/LEED-approach for complex oxide surface structure determination: Fe3O4(001) Surface Science. 602: 1299-1305. DOI: 10.1016/J.Susc.2008.01.006 |
0.433 |
|
2008 |
Rinke P, Qteish A, Neugebauer J, Scheffler M. Exciting prospects for solids: Exact-exchange based functionals meet quasiparticle energy calculations Physica Status Solidi (B). 245: 929-945. DOI: 10.1002/Pssb.200743380 |
0.416 |
|
2007 |
Santra B, Michaelides A, Scheffler M. On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters: benchmarks approaching the complete basis set limit. The Journal of Chemical Physics. 127: 184104. PMID 18020627 DOI: 10.1063/1.2790009 |
0.715 |
|
2007 |
Freysoldt C, Rinke P, Scheffler M. Ultrathin oxides: bulk-oxide-like model surfaces or unique films? Physical Review Letters. 99: 086101. PMID 17930957 DOI: 10.1103/Physrevlett.99.086101 |
0.341 |
|
2007 |
Temel B, Meskine H, Reuter K, Scheffler M, Metiu H. Does phenomenological kinetics provide an adequate description of heterogeneous catalytic reactions? The Journal of Chemical Physics. 126: 204711. PMID 17552793 DOI: 10.1063/1.2741556 |
0.693 |
|
2007 |
Hu QM, Reuter K, Scheffler M. Towards an exact treatment of exchange and correlation in materials: application to the "CO adsorption puzzle" and other systems. Physical Review Letters. 98: 176103. PMID 17501508 DOI: 10.1103/Physrevlett.98.176103 |
0.67 |
|
2007 |
Wu H, Kratzer P, Scheffler M. Density-functional theory study of half-metallic heterostructures: interstitial Mn in Si. Physical Review Letters. 98: 117202. PMID 17501085 DOI: 10.1103/Physrevlett.98.117202 |
0.318 |
|
2007 |
Rogal J, Reuter K, Scheffler M. First-principles statistical mechanics study of the stability of a subnanometer thin surface oxide in reactive environments: CO oxidation at Pd(100). Physical Review Letters. 98: 046101. PMID 17358787 DOI: 10.1103/Physrevlett.98.046101 |
0.661 |
|
2007 |
Hu Q, Reuter K, Scheffler M. Erratum: Towards an exact treatment of exchange and correlation in materials: Application to the ``CO adsorption puzzle'' and other systems [Phys. Rev. Lett. 98, 176103 (2007)] Physical Review Letters. 99. DOI: 10.1103/Physrevlett.99.169903 |
0.617 |
|
2007 |
Hortamani M, Kratzer P, Scheffler M. Density-functional study of Mn monosilicide on the Si(111) surface: Film formation versus island nucleation Physical Review B. 76. DOI: 10.1103/Physrevb.76.235426 |
0.324 |
|
2007 |
Li B, Michaelides A, Scheffler M. Density functional theory study of flat and stepped NaCl(001) Physical Review B. 76. DOI: 10.1103/Physrevb.76.075401 |
0.369 |
|
2007 |
Rogal J, Reuter K, Scheffler M. COoxidation atPd(100): A first-principles constrained thermodynamics study Physical Review B. 75. DOI: 10.1103/Physrevb.75.205433 |
0.67 |
|
2007 |
Krause MR, Stollenwerk AJ, Reed J, LaBella VP, Hortamani M, Kratzer P, Scheffler M. Electronic structure changes of Si (001) - (2×1) from subsurface Mn observed by STM Physical Review B - Condensed Matter and Materials Physics. 75. DOI: 10.1103/Physrevb.75.205326 |
0.348 |
|
2007 |
Behler J, Delley B, Reuter K, Scheffler M. Nonadiabatic potential-energy surfaces by constrained density-functional theory Physical Review B. 75. DOI: 10.1103/Physrevb.75.115409 |
0.826 |
|
2007 |
Reuter K, Scheffler M. Erratum: Composition, structure, and stability ofRuO2(110)as a function of oxygen pressure [Phys. Rev. B65, 035406 (2001)] Physical Review B. 75. DOI: 10.1103/Physrevb.75.049901 |
0.666 |
|
2007 |
Scheffler M, Schneider W. Focus on Advances in Surface and Interface Science New Journal of Physics. 9. DOI: 10.1088/1367-2630/9/10/E07 |
0.301 |
|
2007 |
Kratzer P, Hashemifar SJ, Wu H, Hortamani M, Scheffler M. Transition-metal silicides as materials for magnet-semiconductor heterostructures Journal of Applied Physics. 101: 081725. DOI: 10.1063/1.2723182 |
0.364 |
|
2007 |
Freysoldt C, Eggert P, Rinke P, Schindlmayr A, Godby RW, Scheffler M. Dielectric anisotropy in the GW space-time method Computer Physics Communications. 176: 1-13. DOI: 10.1016/J.Cpc.2006.07.018 |
0.312 |
|
2007 |
Buecking N, Scheffler M, Kratzer P, Knorr A. Theory of optical excitation and relaxation phenomena at semiconductor surfaces: linking density functional and density matrix theory Applied Physics A. 88: 505-518. DOI: 10.1007/S00339-007-4043-4 |
0.396 |
|
2007 |
Bonzel H, Yu D, Scheffler M. The three-dimensional equilibrium crystal shape of Pb: Recent results of theory and experiment Applied Physics A. 87: 391-397. DOI: 10.1007/S00339-007-3951-7 |
0.414 |
|
2006 |
Hedström M, Schindlmayr A, Schwarz G, Scheffler M. Quasiparticle corrections to the electronic properties of anion vacancies at GaAs(110) and InP(110). Physical Review Letters. 97: 226401. PMID 17155819 DOI: 10.1103/Physrevlett.97.226401 |
0.392 |
|
2006 |
Li B, Michaelides A, Scheffler M. "Textbook" adsorption at "nontextbook" adsorption sites: halogen atoms on alkali halide surfaces. Physical Review Letters. 97: 046802. PMID 16907605 DOI: 10.1103/Physrevlett.97.046802 |
0.404 |
|
2006 |
Schnadt J, Michaelides A, Knudsen J, Vang RT, Reuter K, Laegsgaard E, Scheffler M, Besenbacher F. Revisiting the structure of the p(4 x 4) surface oxide on Ag(111). Physical Review Letters. 96: 146101. PMID 16712097 DOI: 10.1103/Physrevlett.96.146101 |
0.651 |
|
2006 |
Carlsson JM, Scheffler M. Structural, electronic, and chemical properties of nanoporous carbon. Physical Review Letters. 96: 046806. PMID 16486871 DOI: 10.1103/Physrevlett.96.046806 |
0.343 |
|
2006 |
Nørskov J, Scheffler M, Toulhoat H. Density Functional Theory in Surface Science and Heterogeneous Catalysis Mrs Bulletin. 31: 669-674. DOI: 10.1557/Mrs2006.175 |
0.403 |
|
2006 |
Behler J, Reuter K, Scheffler M. Behler, Reuter, and Scheffler Reply: Physical Review Letters. 96. DOI: 10.1103/Physrevlett.96.079802 |
0.742 |
|
2006 |
Chakrabarti A, Kratzer P, Scheffler M. Surface reconstructions and atomic ordering inInxGa1−xAs(001)films: A density-functional theory study Physical Review B. 74. DOI: 10.1103/Physrevb.74.245328 |
0.321 |
|
2006 |
Qteish A, Rinke P, Scheffler M, Neugebauer J. Exact-exchange-based quasiparticle energy calculations for the band gap, effective masses, and deformation potentials of ScN Physical Review B. 74. DOI: 10.1103/Physrevb.74.245208 |
0.36 |
|
2006 |
Hortamani M, Wu H, Kratzer P, Scheffler M. Epitaxy of Mn on Si(001): Adsorption, surface diffusion, and magnetic properties studied by density-functional theory Physical Review B. 74. DOI: 10.1103/Physrevb.74.205305 |
0.378 |
|
2006 |
Yu D, Bonzel HP, Scheffler M. Orientation-dependent surface and step energies of Pb from first principles Physical Review B. 74. DOI: 10.1103/Physrevb.74.115408 |
0.334 |
|
2006 |
Lorenz S, Scheffler M, Gross A. Descriptions of surface chemical reactions using a neural network representation of the potential-energy surface Physical Review B. 73. DOI: 10.1103/Physrevb.73.115431 |
0.392 |
|
2006 |
Reuter K, Scheffler M. First-principles kinetic Monte Carlo simulations for heterogeneous catalysis: Application to the CO oxidation atRuO2(110) Physical Review B. 73. DOI: 10.1103/Physrevb.73.045433 |
0.684 |
|
2006 |
Kiejna A, Kresse G, Rogal J, De Sarkar A, Reuter K, Scheffler M. Comparison of the full-potential and frozen-core approximation approaches to density-functional calculations of surfaces Physical Review B. 73. DOI: 10.1103/Physrevb.73.035404 |
0.702 |
|
2006 |
Yu DK, Bonzel HP, Scheffler M. The stability of vicinal surfaces and the equilibrium crystal shape of Pb by first principles theory New Journal of Physics. 8: 65-65. DOI: 10.1088/1367-2630/8/5/065 |
0.383 |
|
2006 |
Rinke P, Scheffler M, Qteish A, Winkelnkemper M, Bimberg D, Neugebauer J. Band gap and band parameters of InN and GaN from quasiparticle energy calculations based on exact-exchange density-functional theory Applied Physics Letters. 89: 161919. DOI: 10.1063/1.2364469 |
0.367 |
|
2006 |
Da Silva JLF, Stampfl C, Scheffler M. Converged properties of clean metal surfaces by all-electron first-principles calculations Surface Science. 600: 703-715. DOI: 10.1016/J.Susc.2005.12.008 |
0.611 |
|
2005 |
Borg M, Stampfl C, Mikkelsen A, Gustafson J, Lundgren E, Scheffler M, Andersen JN. Density of configurational states from first-principles calculations: the phase diagram of Al-Na surface alloys. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 6: 1923-8. PMID 16086344 DOI: 10.1002/Cphc.200400612 |
0.598 |
|
2005 |
Pentcheva R, Wendler F, Meyerheim HL, Moritz W, Jedrecy N, Scheffler M. Jahn-Teller Stabilization of a "Polar" Metal Oxide Surface: Fe3O4(001). Physical Review Letters. 94: 126101. PMID 15903940 DOI: 10.1103/Physrevlett.94.126101 |
0.373 |
|
2005 |
Hashemifar SJ, Kratzer P, Scheffler M. Preserving the half-metallicity at the Heusler alloy Co2MnSi(001) surface: a density functional theory study. Physical Review Letters. 94: 096402. PMID 15783982 DOI: 10.1103/Physrevlett.94.096402 |
0.427 |
|
2005 |
Behler J, Delley B, Lorenz S, Reuter K, Scheffler M. Dissociation of O2 at Al(111): the role of spin selection rules. Physical Review Letters. 94: 036104. PMID 15698287 DOI: 10.1103/Physrevlett.94.036104 |
0.787 |
|
2005 |
Michaelides A, Reuter K, Scheffler M. When seeing is not believing: Oxygen on Ag(111), a simple adsorption system? Journal of Vacuum Science & Technology a: Vacuum, Surfaces, and Films. 23: 1487-1497. DOI: 10.1116/1.2049302 |
0.686 |
|
2005 |
Qteish A, Al-Sharif AI, Fuchs M, Scheffler M, Boeck S, Neugebauer J. Role of semicore states in the electronic structure of group-III nitrides: An exact exchange study Physical Review B. 72. DOI: 10.1103/Physrevb.72.155317 |
0.348 |
|
2005 |
Fonin M, Pentcheva R, Dedkov YS, Sperlich M, Vyalikh DV, Scheffler M, Rüdiger U, Güntherodt G. Surface electronic structure of the Fe3O4(100): Evidence of a half-metal to metal transition Physical Review B - Condensed Matter and Materials Physics. 72. DOI: 10.1103/Physrevb.72.104436 |
0.303 |
|
2005 |
Da Silva JLF, Stampfl C, Scheffler M. Xe adsorption on metal surfaces: First-principles investigations Physical Review B - Condensed Matter and Materials Physics. 72. DOI: 10.1103/Physrevb.72.075424 |
0.597 |
|
2005 |
Todorova M, Reuter K, Scheffler M. Density-functional theory study of the initial oxygen incorporation in Pd(111) Physical Review B - Condensed Matter and Materials Physics. 71. DOI: 10.1103/Physrevb.71.195403 |
0.685 |
|
2005 |
Rinke P, Qteish A, Neugebauer J, Freysoldt C, Scheffler M. CombiningGWcalculations with exact-exchange density-functional theory: an analysis of valence-band photoemission for compound semiconductors New Journal of Physics. 7: 126-126. DOI: 10.1088/1367-2630/7/1/126 |
0.392 |
|
2005 |
Ratsch C, Fielicke A, Kirilyuk A, Behler J, Von Helden G, Meijer G, Scheffler M. Structure determination of small vanadium clusters by density-functional theory in comparison with experimental far-infrared spectra Journal of Chemical Physics. 122. DOI: 10.1063/1.1862621 |
0.743 |
|
2005 |
Qteish A, Al-Sharif A, Fuchs M, Scheffler M, Boeck S, Neugebauer J. Exact-exchange calculations of the electronic structure of AlN, GaN and InN Computer Physics Communications. 169: 28-31. DOI: 10.1016/J.Cpc.2005.03.008 |
0.351 |
|
2004 |
Penev E, Kratzer P, Scheffler M. Atomic structure of the GaAs(001)-c(4 x 4) surface: first-principles evidence for diversity of heterodimer motifs Physical Review Letters. 93: 146102. PMID 15524814 DOI: 10.1103/Physrevlett.93.146102 |
0.379 |
|
2004 |
Reuter K, Frenkel D, Scheffler M. The steady state of heterogeneous catalysis, studied by first-principles statistical mechanics. Physical Review Letters. 93: 116105. PMID 15447359 DOI: 10.1103/Physrevlett.93.116105 |
0.693 |
|
2004 |
Fielicke A, Kirilyuk A, Ratsch C, Behler J, Scheffler M, von Helden G, Meijer G. Structure determination of isolated metal clusters via far-infrared spectroscopy. Physical Review Letters. 93: 023401. PMID 15323913 DOI: 10.1103/Physrevlett.93.023401 |
0.718 |
|
2004 |
Duplock EJ, Scheffler M, Lindan PJ. Hallmark of perfect graphene. Physical Review Letters. 92: 225502. PMID 15245234 DOI: 10.1103/Physrevlett.92.225502 |
0.32 |
|
2004 |
Lundgren E, Gustafson J, Mikkelsen A, Andersen JN, Stierle A, Dosch H, Todorova M, Rogal J, Reuter K, Scheffler M. Kinetic hindrance during the initial oxidation of Pd(100) at ambient pressures. Physical Review Letters. 92: 046101. PMID 14995387 DOI: 10.1103/Physrevlett.92.046101 |
0.659 |
|
2004 |
Sun Q, Reuter K, Scheffler M. Hydrogen adsorption onRuO2(110): Density-functional calculations Physical Review B. 70. DOI: 10.1103/Physrevb.70.235402 |
0.69 |
|
2004 |
Yu D, Scheffler M. First-principles study of low-index surfaces of lead Physical Review B. 70. DOI: 10.1103/Physrevb.70.155417 |
0.429 |
|
2004 |
Mi Lee S, Lee S, Scheffler M. Adsorption and diffusion of a Cl adatom on the GaAs(001)-c(8×2)ζsurface Physical Review B. 69. DOI: 10.1103/Physrevb.69.125317 |
0.36 |
|
2004 |
Penev E, Stojković S, Kratzer P, Scheffler M. Anisotropic diffusion of In adatoms on pseudomorphicInxGa1−xAsfilms: First-principles total energy calculations Physical Review B. 69. DOI: 10.1103/Physrevb.69.115335 |
0.306 |
|
2004 |
Rogal J, Reuter K, Scheffler M. Thermodynamic stability of PdO surfaces Physical Review B. 69. DOI: 10.1103/Physrevb.69.075421 |
0.692 |
|
2004 |
Todorova M, Reuter K, Scheffler M. Oxygen overlayers on Pd(111) studied by density functional theory Journal of Physical Chemistry B. 108: 14477-14483. DOI: 10.1021/Jp040088T |
0.699 |
|
2004 |
Ireta J, Neugebauer J, Scheffler M. On the Accuracy of DFT for Describing Hydrogen Bonds: Dependence on the Bond Directionality The Journal of Physical Chemistry A. 108: 5692-5698. DOI: 10.1021/Jp0377073 |
0.306 |
|
2004 |
Lorenz S, Groß A, Scheffler M. Representing high-dimensional potential-energy surfaces for reactions at surfaces by neural networks Chemical Physics Letters. 395: 210-215. DOI: 10.1016/J.Cplett.2004.07.076 |
0.329 |
|
2004 |
Reuter K, Scheffler M. Oxide formation at the surface of late 4d transition metals: insights from first-principles atomistic thermodynamics Applied Physics A. 78: 793-798. DOI: 10.1007/S00339-003-2433-9 |
0.666 |
|
2003 |
Li WX, Stampfl C, Scheffler M. Why is a noble metal catalytically active? The role of the O-Ag interaction in the function of silver as an oxidation catalyst. Physical Review Letters. 90: 256102. PMID 12857148 DOI: 10.1103/Physrevlett.90.256102 |
0.571 |
|
2003 |
Wang J, Fan CY, Sun Q, Reuter K, Jacobi K, Scheffler M, Ertl G. Surface coordination chemistry: dihydrogen versus hydride complexes on RuO2(110). Angewandte Chemie (International Ed. in English). 42: 2151-4. PMID 12761745 DOI: 10.1002/Anie.200250659 |
0.63 |
|
2003 |
Neugebauer J, Zywietz TK, Scheffler M, Northrup JE, Chen H, Feenstra RM. Adatom kinetics on and below the surface: the existence of a new diffusion channel. Physical Review Letters. 90: 056101. PMID 12633378 DOI: 10.1103/Physrevlett.90.056101 |
0.345 |
|
2003 |
Da Silva JL, Stampfl C, Scheffler M. Adsorption of Xe atoms on metal surfaces: new insights from first-principles calculations. Physical Review Letters. 90: 066104. PMID 12633306 DOI: 10.1103/Physrevlett.90.066104 |
0.589 |
|
2003 |
Pentcheva R, Fichthorn KA, Scheffler M, Bernhard T, Pfandzelter R, Winter H. Non-arrhenius behavior of the island density in metal heteroepitaxy: Co on Cu(001). Physical Review Letters. 90: 076101. PMID 12633249 DOI: 10.1103/Physrevlett.90.076101 |
0.318 |
|
2003 |
Reuter K, Scheffler M. First-principles atomistic thermodynamics for oxidation catalysis: surface phase diagrams and catalytically interesting regions. Physical Review Letters. 90: 046103. PMID 12570437 DOI: 10.1103/Physrevlett.90.046103 |
0.653 |
|
2003 |
Wang X, Smith JR, Scheffler M. Adhesion of Copper and Alumina from First Principles Journal of the American Ceramic Society. 86: 696-700. DOI: 10.1111/J.1151-2916.2003.Tb03359.X |
0.309 |
|
2003 |
Santoprete R, Koiller B, Capaz RB, Kratzer P, Liu QKK, Scheffler M. Tight-binding study of the influence of the strain on the electronic properties of InAs 'GaAs quantum dots Physical Review B. 68. DOI: 10.1103/Physrevb.68.235311 |
0.312 |
|
2003 |
Li W, Stampfl C, Scheffler M. Insights into the function of silver as an oxidation catalyst by ab initio atomistic thermodynamics Physical Review B. 68. DOI: 10.1103/Physrevb.68.165412 |
0.616 |
|
2003 |
Reuter K, Scheffler M. Composition and structure of theRuO2(110)surface in anO2and CO environment: Implications for the catalytic formation ofCO2 Physical Review B. 68. DOI: 10.1103/Physrevb.68.045407 |
0.689 |
|
2003 |
Fichthorn KA, Merrick ML, Scheffler M. Nanostructures at surfaces from substrate-mediated interactions Physical Review B. 68. DOI: 10.1103/Physrevb.68.041404 |
0.344 |
|
2003 |
Scharoch P, Neugebauer J, Scheffler M. Al(111)-(3×3)R30:On-top versus substitutional adsorption for Rb and K Physical Review B. 68. DOI: 10.1103/Physrevb.68.035403 |
0.394 |
|
2003 |
Sun Q, Reuter K, Scheffler M. Effect of a humid environment on the surface structure ofRuO2(110) Physical Review B. 67. DOI: 10.1103/Physrevb.67.205424 |
0.675 |
|
2003 |
Li W, Stampfl C, Scheffler M. Subsurface oxygen and surface oxide formation at Ag(111): A density-functional theory investigation Physical Review B. 67. DOI: 10.1103/Physrevb.67.045408 |
0.6 |
|
2003 |
Kratzer P, Penev E, Scheffler M. Understanding the growth mechanisms of GaAs and InGaAs thin films by employing first-principles calculations Applied Surface Science. 216: 436-446. DOI: 10.1016/S0169-4332(03)00392-1 |
0.364 |
|
2003 |
Todorova M, Lundgren E, Blum V, Mikkelsen A, Gray S, Gustafson J, Borg M, Rogal J, Reuter K, Andersen J, Scheffler M. The Pd()–R27°-O surface oxide revisited Surface Science. 541: 101-112. DOI: 10.1016/S0039-6028(03)00873-2 |
0.726 |
|
2003 |
Li WX, Stampfl C, Scheffler M. Insights into the function of silver as an oxidation catalyst by ab initio atomistic thermodynamics Physical Review B - Condensed Matter and Materials Physics. 68: 1654121-16541215. |
0.483 |
|
2003 |
Li WX, Stampfl C, Scheffler M. Subsurface oxygen and surface oxide formation at Ag(111): A density-functional theory investigation Physical Review B - Condensed Matter and Materials Physics. 67: 454081-4540816. |
0.536 |
|
2002 |
Todorova M, Li WX, Ganduglia-Pirovano MV, Stampfl C, Reuter K, Scheffler M. Role of subsurface oxygen in oxide formation at transition metal surfaces. Physical Review Letters. 89: 096103. PMID 12190418 DOI: 10.1103/Physrevlett.89.096103 |
0.744 |
|
2002 |
Kroes GJ, Gross A, Baerends EJ, Scheffler M, McCormack DA. Quantum theory of dissociative chemisorption on metal surfaces. Accounts of Chemical Research. 35: 193-200. PMID 11900523 DOI: 10.1021/Ar010104U |
0.382 |
|
2002 |
Kratzer P, Scheffler M. Reaction-limited island nucleation in molecular beam epitaxy of compound semiconductors. Physical Review Letters. 88: 36102. PMID 11801074 DOI: 10.1103/Physrevlett.88.036102 |
0.372 |
|
2002 |
Wang X, Smith JR, Scheffler M. Effect of hydrogen onAl2O3/Cuinterfacial structure and adhesion Physical Review B. 66. DOI: 10.1103/Physrevb.66.073411 |
0.303 |
|
2002 |
Ganduglia-Pirovano MV, Reuter K, Scheffler M. Stability of subsurface oxygen at Rh(111) Physical Review B. 65. DOI: 10.1103/Physrevb.65.245426 |
0.674 |
|
2002 |
Fuchs M, Da Silva JLF, Stampfl C, Neugebauer J, Scheffler M. Cohesive properties of group-III nitrides: A comparative study of all-electron and pseudopotential calculations using the generalized gradient approximation Physical Review B - Condensed Matter and Materials Physics. 65: 2452121-24521213. DOI: 10.1103/Physrevb.65.245212 |
0.592 |
|
2002 |
Erwin SC, Lee S, Scheffler M. First-principles study of nucleation, growth, and interface structure of Fe/GaAs Physical Review B. 65. DOI: 10.1103/Physrevb.65.205422 |
0.573 |
|
2002 |
Reuter K, Ganduglia-Pirovano MV, Stampfl C, Scheffler M. Metastable precursors during the oxidation of the Ru(0001) surface Physical Review B - Condensed Matter and Materials Physics. 65: 1654031-16540310. DOI: 10.1103/Physrevb.65.165403 |
0.728 |
|
2002 |
Pentcheva R, Scheffler M. Initial adsorption of Co on Cu(001): A first-principles investigation Physical Review B. 65. DOI: 10.1103/Physrevb.65.155418 |
0.331 |
|
2002 |
Stampfl C, Scheffler M. Energy barriers and chemical properties in the coadsorption of carbon monoxide and oxygen on Ru(0001) Physical Review B - Condensed Matter and Materials Physics. 65: 1554171-15541711. DOI: 10.1103/Physrevb.65.155417 |
0.582 |
|
2002 |
Li W, Stampfl C, Scheffler M. Oxygen adsorption on Ag(111): A density-functional theory investigation Physical Review B. 65. DOI: 10.1103/Physrevb.65.075407 |
0.61 |
|
2002 |
Stampfl C, Veronica Ganduglia-Pirovano M, Reuter K, Scheffler M. Catalysis and corrosion: The theoretical surface-science context Surface Science. 500: 368-394. DOI: 10.1016/S0039-6028(01)01551-5 |
0.761 |
|
2002 |
Reuter K, Stampfl C, Verónica Ganduglia-Pirovano M, Scheffler M. Atomistic description of oxide formation on metal surfaces: The example of ruthenium Chemical Physics Letters. 352: 311-317. DOI: 10.1016/S0009-2614(01)01472-5 |
0.731 |
|
2002 |
Kratzer P, Penev E, Scheffler M. First-principles studies of kinetics in epitaxial growth of III–V semiconductors Applied Physics A. 75: 79-88. DOI: 10.1007/S003390101057 |
0.367 |
|
2002 |
Fichthorn KA, Merrick ML, Scheffler M. A kinetic Monte Carlo investigation of island nucleation and growth in thin-film epitaxy in the presence of substrate-mediated interactions Applied Physics a: Materials Science and Processing. 75: 17-23. DOI: 10.1007/S003390101051 |
0.306 |
|
2002 |
Hedstr�m M, Schindlmayr A, Scheffler M. Quasiparticle Calculations for Point Defects on Semiconductor Surfaces Physica Status Solidi (B). 234: 346-353. DOI: 10.1002/1521-3951(200211)234:1<346::Aid-Pssb346>3.0.Co;2-J |
0.409 |
|
2002 |
Li WX, Stampfl C, Scheffler M. Oxygen adsorption on Ag(111): A density-functional theory investigation Physical Review B - Condensed Matter and Materials Physics. 65: 0754071-07540719. |
0.508 |
|
2001 |
Healy SB, Filippi C, Kratzer P, Penev E, Scheffler M. Role of electronic correlation in the Si(100) reconstruction: a quantum Monte Carlo study. Physical Review Letters. 87: 16105. PMID 11461481 DOI: 10.1103/Physrevlett.87.016105 |
0.384 |
|
2001 |
Márquez J, Kratzer P, Geelhaar L, Jacobi K, Scheffler M. Atomic Structure of the Stoichiometric GaAs(114) Surface Physical Review Letters. 86: 115-118. PMID 11136107 DOI: 10.1103/Physrevlett.86.115 |
0.391 |
|
2001 |
Kratzer P, Scheffler M. Surface knowledge: toward a predictive theory of materials Computing in Science and Engineering. 3: 16-25. DOI: 10.1109/5992.963424 |
0.392 |
|
2001 |
Reuter K, Scheffler M. Composition, structure, and stability ofRuO2(110)as a function of oxygen pressure Physical Review B. 65. DOI: 10.1103/Physrevb.65.035406 |
0.625 |
|
2001 |
Tatarczyk K, Schindlmayr A, Scheffler M. Exchange-correlation kernels for excited states in solids Physical Review B. 63. DOI: 10.1103/Physrevb.63.235106 |
0.36 |
|
2001 |
Lizzit S, Baraldi A, Groso A, Reuter K, Ganduglia-Pirovano MV, Stampfl C, Scheffler M, Stichler M, Keller C, Wurth W, Menzel D. Surface core-level shifts of clean and oxygen-covered Ru(0001) Physical Review B - Condensed Matter and Materials Physics. 63: 2054191-20541914. DOI: 10.1103/Physrevb.63.205419 |
0.751 |
|
2001 |
Ganduglia-Pirovano MV, Scheffler M, Baraldi A, Lizzit S, Comelli G, Paolucci G, Rosei R. Oxygen-induced Rh3d5/2surface core-level shifts on Rh(111) Physical Review B. 63. DOI: 10.1103/Physrevb.63.205415 |
0.419 |
|
2001 |
Ebert P, Quadbeck P, Urban K, Henninger B, Horn K, Schwarz G, Neugebauer J, Scheffler M. Identification of surface anion antisite defects in (110) surfaces of III–V semiconductors Applied Physics Letters. 79: 2877-2879. DOI: 10.1063/1.1408906 |
0.361 |
|
2001 |
Feibelman PJ, Hammer B, Nørskov JK, Wagner F, Scheffler M, Stumpf R, Watwe R, Dumesic J. The CO/Pt(111) Puzzle† The Journal of Physical Chemistry B. 105: 4018-4025. DOI: 10.1021/Jp002302T |
0.347 |
|
2001 |
Reuter K, Scheffler M. Surface core-level shifts at an oxygen-rich Ru surface: O/Ru(0001) vs. RuO2(110) Surface Science. 490: 20-28. DOI: 10.1016/S0039-6028(01)01214-6 |
0.684 |
|
2000 |
Lee S, Moritz W, Scheffler M. GaAs(001) surface under conditions of low As pressure: evidence for a novel surface geometry Physical Review Letters. 85: 3890-3893. PMID 11041953 DOI: 10.1103/Physrevlett.85.3890 |
0.432 |
|
2000 |
Ebert P, Urban K, Aballe L, Chen CH, Horn K, Schwarz G, Neugebauer J, Scheffler M. Symmetric versus nonsymmetric structure of the phosphorus vacancy on InP(110). Physical Review Letters. 84: 5816-9. PMID 10991062 DOI: 10.1103/Physrevlett.84.5816 |
0.365 |
|
2000 |
Fichthorn KA, Scheffler M. Island nucleation in thin-film epitaxy: A first-principles investigation Physical Review Letters. 84: 5371-4. PMID 10990946 DOI: 10.1103/Physrevlett.84.5371 |
0.348 |
|
2000 |
Wang L, Kratzer P, Scheffler M. Energetics of InAs Thin Films and Islands on the GaAs(001) Substrate Japanese Journal of Applied Physics. 39: 4298-4301. DOI: 10.1143/Jjap.39.4298 |
0.35 |
|
2000 |
Wang LG, Kratzer P, Moll N, Scheffler M. Size, shape, and stability of InAs quantum dots on the GaAs(001) substrate Physical Review B. 62: 1897-1904. DOI: 10.1103/Physrevb.62.1897 |
0.574 |
|
2000 |
Groß A, Scheffler M. Dynamics of hydrogen dissociation at the sulfur-covered Pd(100) surface Physical Review B. 61: 8425-8432. DOI: 10.1103/Physrevb.61.8425 |
0.387 |
|
2000 |
Pentcheva R, Scheffler M. Stable and metastable structures of Co on Cu(001): An ab initio study Physical Review B. 61: 2211-2220. DOI: 10.1103/Physrevb.61.2211 |
0.333 |
|
2000 |
Scheffler M, Stampfl C. Chapter 5 Theory of adsorption on metal substrates Handbook of Surface Science. 2: 285-356. DOI: 10.1016/S1573-4331(00)80009-8 |
0.474 |
|
2000 |
Neugebauer J, Zywietz TK, Scheffler M, Northrup J. Theory of surfaces and interfaces of group III-nitrides Applied Surface Science. 159: 355-359. DOI: 10.1016/S0169-4332(00)00154-9 |
0.368 |
|
2000 |
Petersen M, Wagner F, Hufnagel L, Scheffler M, Blaha P, Schwarz K. Improving the efficiency of FP-LAPW calculations Computer Physics Communications. 126: 294-309. DOI: 10.1016/S0010-4655(99)00495-6 |
0.318 |
|
1999 |
Bonn M, Funk S, Hess C, Denzler DN, Stampfl C, Scheffler M, Wolf M, Ertl G. Phonon- versus electron-mediated desorption and oxidation of CO on Ru(0001) Science (New York, N.Y.). 285: 1042-5. PMID 10446045 DOI: 10.1126/Science.285.5430.1042 |
0.54 |
|
1999 |
Stampfl C, Kreuzer HJ, Payne SH, Pfnür H, Scheffler M. First-principles theory of surface thermodynamics and kinetics Physical Review Letters. 83: 2993-2996. DOI: 10.1103/Physrevlett.83.2993 |
0.602 |
|
1999 |
LaBella VP, Yang H, Bullock DW, Thibado PM, Kratzer P, Scheffler M. Atomic structure of the GaAs(001)-(2 × 4) surface resolved using scanning tunneling microscopy and first-principles theory Physical Review Letters. 83: 2989-2992. DOI: 10.1103/Physrevlett.83.2989 |
0.359 |
|
1999 |
Morgan CG, Kratzer P, Scheffler M. Arsenic Dimer Dynamics during MBE Growth: Theoretical Evidence for a Novel Chemisorption State ofAs2Molecules on GaAs Surfaces Physical Review Letters. 82: 4886-4889. DOI: 10.1103/Physrevlett.82.4886 |
0.373 |
|
1999 |
Gonze X, Scheffler M. Exchange and Correlation Kernels at the Resonance Frequency: Implications for Excitation Energies in Density-Functional Theory Physical Review Letters. 82: 4416-4419. DOI: 10.1103/Physrevlett.82.4416 |
0.347 |
|
1999 |
Wang LG, Kratzer P, Scheffler M, Moll N. Formation and Stability of Self-Assembled Coherent Islands in Highly Mismatched Heteroepitaxy Physical Review Letters. 82: 4042-4045. DOI: 10.1103/Physrevlett.82.4042 |
0.555 |
|
1999 |
Gross A, Scheffler M, Mehl MJ, Papaconstantopoulos DA. Ab Initio Based Tight-Binding Hamiltonian for the Dissociation of Molecules at Surfaces Physical Review Letters. 82: 1209-1212. DOI: 10.1103/Physrevlett.82.1209 |
0.381 |
|
1999 |
Liu QKK, Moll N, Scheffler M, Pehlke E. Equilibrium shapes and energies of coherent strained InP islands Physical Review B. 60: 17008-17015. DOI: 10.1103/Physrevb.60.17008 |
0.626 |
|
1999 |
Nouvertné F, May U, Bamming M, Rampe A, Korte U, Güntherodt G, Pentcheva R, Scheffler M. Atomic exchange processes and bimodal initial growth of Co/Cu(001) Physical Review B. 60: 14382-14386. DOI: 10.1103/Physrevb.60.14382 |
0.312 |
|
1999 |
Xie J, de Gironcoli S, Baroni S, Scheffler M. Temperature-dependent surface relaxations of Ag(111) Physical Review B. 59: 970-974. DOI: 10.1103/Physrevb.59.970 |
0.374 |
|
1999 |
Xie J, de Gironcoli S, Baroni S, Scheffler M. First-principles calculation of the thermal properties of silver Physical Review B. 59: 965-969. DOI: 10.1103/Physrevb.59.965 |
0.352 |
|
1999 |
Ganduglia-Pirovano MV, Scheffler M. Structural and electronic properties of chemisorbed oxygen on Rh(111) Physical Review B. 59: 15533-15543. DOI: 10.1103/Physrevb.59.15533 |
0.397 |
|
1999 |
Kratzer P, Morgan CG, Scheffler M. Model for nucleation in GaAs homoepitaxy derived from first principles Physical Review B. 59: 15246-15252. DOI: 10.1103/Physrevb.59.15246 |
0.4 |
|
1999 |
Eichler A, Hafner J, Groß A, Scheffler M. Trends in the chemical reactivity of surfaces studied byab initioquantum-dynamics calculations Physical Review B. 59: 13297-13300. DOI: 10.1103/Physrevb.59.13297 |
0.408 |
|
1999 |
Penev E, Kratzer P, Scheffler M. Effect of the cluster size in modeling the H2 desorption and dissociative adsorption on Si(001) Journal of Chemical Physics. 110: 3986-3994. DOI: 10.1063/1.478279 |
0.356 |
|
1999 |
Platen J, Kley A, Setzer C, Jacobi K, Ruggerone P, Scheffler M. The importance of high-index surfaces for the morphology of GaAs quantum dots Journal of Applied Physics. 85: 3597-3601. DOI: 10.1063/1.369720 |
0.392 |
|
1999 |
Zywietz TK, Neugebauer J, Scheffler M. The adsorption of oxygen at GaN surfaces Applied Physics Letters. 74: 1695-1697. DOI: 10.1063/1.123658 |
0.356 |
|
1999 |
Harrison NM, Wang X, Muscat J, Scheffler M. The influence of soft vibrational modes on our understanding of oxide surface structure Faraday Discussions. 114: 305-312. DOI: 10.1039/A906386B |
0.394 |
|
1999 |
Jacobi K, Platen J, Setzer C, Maárquez J, Geelhaar L, Meyne C, Richter W, Kley A, Ruggerone P, Scheffler M. Morphology, surface core-level shifts and surface energy of the faceted GaAs(112)A and (1̄1̄2̄)B surfaces Surface Science. 439: 59-72. DOI: 10.1016/S0039-6028(99)00713-X |
0.385 |
|
1999 |
Stampfl C, Scheffler M. Density-functional theory study of the catalytic oxidation of CO over transition metal surfaces Surface Science. 433: 119-126. DOI: 10.1016/S0039-6028(99)00531-2 |
0.589 |
|
1999 |
Kim H, Ahn J, Chung J, Yu B, Scheffler M. Alkali metal (Li, K) induced reconstructions of the W(001) surface Surface Science. 430: L515-L520. DOI: 10.1016/S0039-6028(99)00204-6 |
0.39 |
|
1999 |
Geelhaar L, Márquez J, Jacobi K, Kley A, Ruggerone P, Scheffler M. A scanning tunneling microscopy study of the GaAs(112) surfaces Microelectronics Journal. 30: 393-396. DOI: 10.1016/S0026-2692(98)00141-4 |
0.366 |
|
1999 |
Fuchs M, Scheffler M. Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory Computer Physics Communications. 119: 67-98. DOI: 10.1016/S0010-4655(98)00201-X |
0.405 |
|
1999 |
Eichler A, Hafner J, Groß A, Scheffler M. Rotational effects in the dissociation of H2 on metal surfaces studied by ab initio quantum-dynamics calculations Chemical Physics Letters. 311: 1-7. DOI: 10.1016/S0009-2614(99)00843-X |
0.387 |
|
1999 |
Stampfl C, Kreuzer HJ, Payne SH, Scheffler M. Challenges in predictive calculations of processes at surfaces: Surface thermodynamics and catalytic reactions Applied Physics a: Materials Science and Processing. 69: 471-480. DOI: 10.1007/S003390051441 |
0.578 |
|
1998 |
Zywietz T, Neugebauer J, Scheffler M, Northrup J, Van de Walle CG. Surface Structures, Surfactants and Diffusion at Cubic and Wurtzite GaN Mrs Internet Journal of Nitride Semiconductor Research. 3. DOI: 10.1557/S1092578300000983 |
0.375 |
|
1998 |
Kratzer P, Pehlke E, Scheffler M, Raschke MB, Höfer U. Highly site-specific H_2 adsorption on vicinal Si(001) surfaces Physical Review Letters. 81: 5596-5599. DOI: 10.1103/Physrevlett.81.5596 |
0.352 |
|
1998 |
Wang X, Weiss W, Shaikhutdinov SK, Ritter M, Petersen M, Wagner F, Schlögl R, Scheffler M. The hematite (Alpha-Fe_2O_3)(0001) surface: Evidence for domains of distinct chemistry Physical Review Letters. 81: 1038-1041. DOI: 10.1103/Physrevlett.81.1038 |
0.343 |
|
1998 |
Neugebauer J, Zywietz T, Scheffler M, Northrup JE, Van de Walle CG. Clean and As-Covered Zinc-Blende GaN (001) Surfaces: Novel Surface Structures and Surfactant Behavior Physical Review Letters. 80: 3097-3100. DOI: 10.1103/Physrevlett.80.3097 |
0.381 |
|
1998 |
Pohl K, Cho J, Terakura K, Scheffler M, Plummer EW. Anomalously Large Thermal Expansion At The (0001) Surface Of Beryllium Without Observable Interlayer Anharmonicity Physical Review Letters. 80: 2853-2856. DOI: 10.1103/Physrevlett.80.2853 |
0.381 |
|
1998 |
Moll N, Scheffler M, Pehlke E. Influence of surface stress on the equilibrium shape of strained quantum dots Physical Review B. 58: 4566-4571. DOI: 10.1103/Physrevb.58.4566 |
0.601 |
|
1998 |
Schwarz G, Kley A, Neugebauer J, Scheffler M. Electronic and structural properties of vacancies on and below the GaP(110) surface Physical Review B. 58: 1392-1400. DOI: 10.1103/Physrevb.58.1392 |
0.421 |
|
1998 |
Ratsch C, Scheffler M. Density-functional theory calculations of hopping rates of surface diffusion Physical Review B. 58: 13163-13166. DOI: 10.1103/Physrevb.58.13163 |
0.367 |
|
1998 |
Xie J, Scheffler M. Structure and dynamics of Rh surfaces Physical Review B. 57: 4768-4775. DOI: 10.1103/Physrevb.57.4768 |
0.428 |
|
1998 |
Gross A, Scheffler M. Ab initioquantum and molecular dynamics of the dissociative adsorption of hydrogen on Pd(100) Physical Review B. 57: 2493-2506. DOI: 10.1103/Physrevb.57.2493 |
0.383 |
|
1998 |
Fuchs M, Bockstedte M, Pehlke E, Scheffler M. Pseudopotential study of binding properties of solids within generalized gradient approximations: The role of core-valence exchange correlation Physical Review B. 57: 2134-2145. DOI: 10.1103/Physrevb.57.2134 |
0.37 |
|
1998 |
Wagner F, Laloyaux T, Scheffler M. Errors in Hellmann-Feynman forces due to occupation-number broadening and how they can be corrected Physical Review B. 57: 2102-2107. DOI: 10.1103/Physrevb.57.2102 |
0.354 |
|
1998 |
Boisvert G, Lewis LJ, Scheffler M. Island morphology and adatom self-diffusion on Pt(111) Physical Review B. 57: 1881-1889. DOI: 10.1103/Physrevb.57.1881 |
0.369 |
|
1998 |
Wei CM, Groß A, Scheffler M. Ab initiocalculation of the potential energy surface for the dissociation ofH2on the sulfur-covered Pd(100) surface Physical Review B. 57: 15572-15584. DOI: 10.1103/Physrevb.57.15572 |
0.352 |
|
1998 |
Schwegmann S, Seitsonen AP, De Renzi V, Dietrich H, Bludau H, Gierer M, Over H, Jacobi K, Scheffler M, Ertl G. Oxygen adsorption on the Ru(101¯0) surface: Anomalous coverage dependence Physical Review B. 57: 15487-15495. DOI: 10.1103/Physrevb.57.15487 |
0.339 |
|
1998 |
Stampfl C, Kambe K, Fasel R, Aebi P, Scheffler M. Theoretical analysis of the electronic structure of the stable and metastable c (2 × 2) phases of Na on Al(001): Comparison with angle-resolved ultraviolet photoemission spectra Physical Review B - Condensed Matter and Materials Physics. 57: 15251-15260. DOI: 10.1103/Physrevb.57.15251 |
0.599 |
|
1998 |
Zywietz TK, Neugebauer J, Scheffler M. Adatom diffusion at GaN (0001) and (0001̄) surfaces Applied Physics Letters. 73: 487-489. DOI: 10.1063/1.121909 |
0.304 |
|
1998 |
Kratzer P, Morgan CG, Scheffler M. Density-functional theory studies on microscopic processes of gaas growth Progress in Surface Science. 59: 135-147. DOI: 10.1016/S0079-6816(98)00041-0 |
0.374 |
|
1998 |
Gross A, Wei C, Scheffler M. Poisoning of hydrogen dissociation at Pd (100) by adsorbed sulfur studied by ab-initio quantum dynamics and ab-initio molecular dynamics Surface Science. 416: L1095-L1100. DOI: 10.1016/S0039-6028(98)00649-9 |
0.341 |
|
1998 |
Stampfl C, Scheffler M. Coadsorption of CO and O on Ru(0001): A structural analysis by density functional theory Israel Journal of Chemistry. 38: 409-414. DOI: 10.1002/Ijch.199800047 |
0.617 |
|
1997 |
Narasimhan S, Scheffler M. A Model for the Thermal Expansion of Ag(111) and other Metal Surfaces Zeitschrift FüR Physikalische Chemie. 202: 253-262. DOI: 10.1524/Zpch.1997.202.Part_1_2.253 |
0.604 |
|
1997 |
Stampfl C, Scheffler M. Mechanism of efficient carbon monoxide oxidation at Ru(0001) Journal of Vacuum Science and Technology a: Vacuum, Surfaces and Films. 15: 1635-1641. DOI: 10.1116/1.580645 |
0.592 |
|
1997 |
Gross A, Scheffler M. Role of zero-point effects in catalytic reactions involving hydrogen Journal of Vacuum Science & Technology a: Vacuum, Surfaces, and Films. 15: 1624-1629. DOI: 10.1116/1.580643 |
0.325 |
|
1997 |
Gross A, Bockstedte M, Scheffler M. Ab InitioMolecular Dynamics Study of the Desorption ofD2from Si(100) Physical Review Letters. 79: 701-704. DOI: 10.1103/Physrevlett.79.701 |
0.35 |
|
1997 |
Kley A, Ruggerone P, Scheffler M. Novel Diffusion Mechanism on the GaAs(001) Surface: The Role of Adatom-Dimer Interaction Physical Review Letters. 79: 5278-5281. DOI: 10.1103/Physrevlett.79.5278 |
0.318 |
|
1997 |
Tománek D, Wilke S, Scheffler M. Hydrogen-Induced Polymorphism of the Pd(110) Surface Physical Review Letters. 79: 1329-1332. DOI: 10.1103/Physrevlett.79.1329 |
0.328 |
|
1997 |
Alippi P, Marcus PM, Scheffler M. Strained tetragonal states and bain paths in metals Physical Review Letters. 78: 3892-3895. DOI: 10.1103/Physrevlett.78.3892 |
0.316 |
|
1997 |
Ganduglia-Pirovano MV, Kudrnovský J, Scheffler M. Adlayer core-level shifts of random metal overlayers on transition-metal substrates Physical Review Letters. 78: 1807-1810. DOI: 10.1103/Physrevlett.78.1807 |
0.366 |
|
1997 |
Stampfl C, Scheffler M. Anomalous behavior of Ru for catalytic oxidation: A theoretical study of the catalytic reaction CO + 1/2 O_2 -> CO_2 Physical Review Letters. 78: 1500-1503. DOI: 10.1103/Physrevlett.78.1500 |
0.564 |
|
1997 |
Cho J, Scheffler M. Surface Relaxation and Ferromagnetism of Rh(001) Physical Review Letters. 78: 1299-1302. DOI: 10.1103/Physrevlett.78.1299 |
0.427 |
|
1997 |
Kohler B, Ruggerone P, Scheffler M. Ab initiostudy of the anomalies in the He-atom-scattering spectra of H/Mo(110) and H/W(110) Physical Review B. 56: 13503-13518. DOI: 10.1103/Physrevb.56.13503 |
0.37 |
|
1997 |
Yu BD, Scheffler M. Ab initio study of step formation and self-diffusion on Ag(100) Physical Review B. 55: 13916-13924. DOI: 10.1103/Physrevb.55.13916 |
0.382 |
|
1997 |
Ruggerone P, Ratsch C, Scheffler M. Chapter 13 Density-functional theory of epitaxial growth of metals Chemical Physics of Solid Surfaces. 8: 490-544. DOI: 10.1016/S1571-0785(97)80016-8 |
0.387 |
|
1997 |
RUGGERONE P, KLEY A, SCHEFFLER M. MICROSCOPIC ASPECTS OF HOMOEPITAXIAL GROWTH Progress in Surface Science. 54: 331-340. DOI: 10.1016/S0079-6816(97)00012-9 |
0.318 |
|
1997 |
Arnold M, Hupfauer G, Bayer P, Hammer L, Heinz K, Kohler B, Scheffler M. Hydrogen on W(110): an adsorption structure revisited Surface Science. 382: 288-299. DOI: 10.1016/S0039-6028(97)00169-6 |
0.396 |
|
1997 |
Stampfl C, Scheffler M. Study of CO oxidation over Ru(0001) at high gas pressures Surface Science. 377: 808-812. DOI: 10.1016/S0039-6028(96)01509-9 |
0.586 |
|
1997 |
Bockstedte M, Kley A, Neugebauer J, Scheffler M. Density-functional theory calculations for poly-atomic systems: electronic structure, static and elastic properties and ab initio molecular dynamics Computer Physics Communications. 107: 187-222. DOI: 10.1016/S0010-4655(97)00117-3 |
0.397 |
|
1997 |
Pehlke E, Moll N, Kley A, Scheffler M. Shape and stability of quantum dots Applied Physics a: Materials Science & Processing. 65: 525-534. DOI: 10.1007/S003390050619 |
0.599 |
|
1997 |
Stampfl C, Scheffler M. Anomalous behavior of Ru for catalytic oxidation: A theoretical study of the catalytic reaction CO + 1/2O2 → CO2 Physical Review Letters. 78: 1500-1503. |
0.448 |
|
1996 |
Wilke S, Cohen MH, Scheffler M. Local Isoelectronic Reactivity of Solid Surfaces. Physical Review Letters. 77: 1560-1563. PMID 10063109 DOI: 10.1103/Physrevlett.77.1560 |
0.426 |
|
1996 |
Yu BD, Scheffler M. Anisotropy of Growth of the Close-Packed Surfaces of Silver. Physical Review Letters. 77: 1095-1098. PMID 10062989 DOI: 10.1103/Physrevlett.77.1095 |
0.352 |
|
1996 |
Stampfl C, Schwegmann S, Over H, Scheffler M, Ertl G. Structure and Stability of a High-Coverage (1 x 1) Oxygen Phase on Ru(0001). Physical Review Letters. 77: 3371-3374. PMID 10062203 DOI: 10.1103/Physrevlett.77.3371 |
0.578 |
|
1996 |
Petersen M, Wilke S, Ruggerone P, Kohler B, Scheffler M. Scattering of rare-gas atoms at a metal surface: Evidence of anticorrugation of the helium-atom potential-energy surface and the surface electron density Physical Review Letters. 76: 995-998. PMID 10061604 DOI: 10.1103/Physrevlett.76.995 |
0.371 |
|
1996 |
Wilke S, Scheffler M. Mechanism of poisoning the catalytic activity of Pd(100) by a sulfur adlayer. Physical Review Letters. 76: 3380-3383. PMID 10060952 DOI: 10.1103/Physrevlett.76.3380 |
0.32 |
|
1996 |
Stampfl C, Scheffler M. Theoretical study of O adlayers on Ru(0001). Physical Review. B, Condensed Matter. 54: 2868-2872. PMID 9986142 DOI: 10.1103/Physrevb.54.2868 |
0.583 |
|
1996 |
Moll N, Kley A, Pehlke E, Scheffler M. GaAs equilibrium crystal shape from first principles. Physical Review. B, Condensed Matter. 54: 8844-8855. PMID 9984566 DOI: 10.1103/Physrevb.54.8844 |
0.638 |
|
1996 |
Stumpf R, Scheffler M. Ab Initio Calculations Of Energies And Self-Diffusion On Flat And Stepped Surfaces Of Al And Their Implications On Crystal Growth Physical Review B. 53: 4958-4973. PMID 9984058 DOI: 10.1103/Physrevb.53.4958 |
0.326 |
|
1996 |
Hennig D, Ganduglia-Pirovano MV, Scheffler M. Adlayer core-level shifts of admetal monolayers on transition-metal substrates and their relation to the surface chemical reactivity Physical Review B. 53: 10344-10347. PMID 9982604 DOI: 10.1103/Physrevb.53.10344 |
0.407 |
|
1996 |
Kohler B, Ruggerone P, Scheffler M, Tosatti E. Enhanced Electron-Phonon Coupling at the Mo and W(110) Surfaces Induced by Adsorbed Hydrogen Zeitschrift FüR Physikalische Chemie. 197: 193-202. DOI: 10.1524/Zpch.1996.197.Part_1_2.193 |
0.326 |
|
1996 |
Gross A, Scheffler M. Steering and ro-vibrational effects on dissociative adsorption and associative desorption of H2Pd(100) Progress in Surface Science. 53: 187-196. DOI: 10.1016/S0079-6816(96)00016-0 |
0.368 |
|
1996 |
Kohler B, Ruggerone P, Scheffler M. Anomalies in He atom scattering spectra of the H-covered Mo(110) and W(110) surfaces Surface Science. 368: 213-221. DOI: 10.1016/S0039-6028(96)01054-0 |
0.389 |
|
1996 |
Gross A, Scheffler M. Scattering of hydrogen molecules from a reactive surface: Strong off-specular and rotationally inelastic diffraction Chemical Physics Letters. 263: 567-573. DOI: 10.1016/S0009-2614(96)01221-3 |
0.374 |
|
1996 |
Gross A, Wilke S, Scheffler M. Six-dimensional quantum dynamics of adsorption and desorption of H2 at Pd(100): no need for a molecular precursor adsorption state Surface Science. 614-618. DOI: 10.1016/0039-6028(96)00232-4 |
0.321 |
|
1996 |
Gross A, Scheffler M. Influence of molecular vibrations on dissociative adsorption Chemical Physics Letters. 256: 417-423. DOI: 10.1016/0009-2614(96)00489-7 |
0.311 |
|
1995 |
Pankratov O, Scheffler M. Localized excitons and breaking of chemical bonds at III-V (110) surfaces. Physical Review Letters. 75: 701-704. PMID 10060092 DOI: 10.1103/Physrevlett.75.701 |
0.389 |
|
1995 |
Burchhardt J, Nielsen MM, Adams DL, Lundgren E, Andersen JN, Stampfl C, Scheffler M, Schmalz A, Aminpirooz S, Haase J. Formation and structural analysis of a surface alloy: Al(111)-(2 x 2)-Na. Physical Review Letters. 74: 1617-1620. PMID 10059074 DOI: 10.1103/Physrevlett.74.1617 |
0.527 |
|
1995 |
Kohler B, Ruggerone P, Wilke S, Scheffler M. Frustrated H-induced instability of Mo(110). Physical Review Letters. 74: 1387-1390. PMID 10059007 DOI: 10.1103/Physrevlett.74.1387 |
0.391 |
|
1995 |
Pehlke E, Scheffler M. Theory of adsorption and desorption of H_2/Si(001) Physical Review Letters. 74: 952-955. PMID 10058890 DOI: 10.1103/Physrevlett.74.952 |
0.359 |
|
1995 |
Furthmüller J, Kresse G, Hafner J, Stumpf R, Scheffler M. Site-selective adsorption of C atoms on Al(111) surfaces Physical Review Letters. 74: 5084-5087. PMID 10058679 DOI: 10.1103/Physrevlett.74.5084 |
0.31 |
|
1995 |
Hammer B, Scheffler M. Local Chemical Reactivity of a Metal Alloy Surface. Physical Review Letters. 74: 3487-3490. PMID 10058213 DOI: 10.1103/Physrevlett.74.3487 |
0.34 |
|
1995 |
Moll N, Bockstedte M, Fuchs M, Pehlke E, Scheffler M. Application of generalized gradient approximations: The diamond- beta -tin phase transition in Si and Ge. Physical Review. B, Condensed Matter. 52: 2550-2556. PMID 9981322 DOI: 10.1103/Physrevb.52.2550 |
0.543 |
|
1995 |
STAMPFL C, SCHEFFLER M. THEORY OF ALKALI-METAL ADSORPTION ON CLOSE-PACKED METAL SURFACES Surface Review and Letters. 2: 317-343. DOI: 10.1142/S0218625X95000339 |
0.596 |
|
1995 |
METHFESSEL M, HENNIG D, SCHEFFLER M. ENHANCED SCREENING OF CORE HOLES AT TRANSITION-METAL SURFACES Surface Review and Letters. 2: 197-201. DOI: 10.1142/S0218625X95000224 |
0.351 |
|
1995 |
Finnis MW, Kaschner R, Kruse C, Furthmuller J, Scheffler M. The interaction of a point charge with a metal surface: theory and calculations for (111), (100) and (110) aluminium surfaces Journal of Physics: Condensed Matter. 7: 2001-2019. DOI: 10.1088/0953-8984/7/10/009 |
0.335 |
|
1995 |
Hanbicki AT, Baddorf AP, Plummer EW, Hammer B, Scheffler M. The interaction of hydrogen with the (110) surface of NiAl Surface Science. 811-817. DOI: 10.1016/0039-6028(95)00376-2 |
0.363 |
|
1995 |
Wilke S, Scheffler M. Poisoning of Pd(100) for the dissociation of H2: a theoretical study of co-adsorption of hydrogen and sulphur Surface Science. 329: L605-L610. DOI: 10.1016/0039-6028(95)00355-X |
0.305 |
|
1995 |
Berndt W, Weick D, Stampfl C, Bradshaw AM, Scheffler M. Structural analysis of the two c(2 × 2) phases of Na adsorbed on Al(100) Surface Science. 330: 182-192. DOI: 10.1016/0039-6028(95)00229-4 |
0.573 |
|
1995 |
Wenzien B, Bormet J, Scheffler M. Green function for crystal surfaces I Computer Physics Communications. 88: 230-248. DOI: 10.1016/0010-4655(94)00127-N |
0.355 |
|
1995 |
Fiorentini V, Oppo S, Scheffler M. Towards an understanding of surfactant action in the epitaxial growth of metals: The case of Sb on Ag (111) Applied Physics a Materials Science & Processing. 60: 399-402. DOI: 10.1007/Bf01538341 |
0.312 |
|
1994 |
Gross A, Hammer B, Scheffler M, Brenig W. High-dimensional quantum dynamics of adsorption and desorption of H2 at Cu(111). Physical Review Letters. 73: 3121-3124. PMID 10057293 DOI: 10.1103/Physrevlett.73.3121 |
0.354 |
|
1994 |
Stampfl C, Scheffler M, Over H, Burchhardt J, Nielsen M, Adams DL, Moritz W. LEED structural analysis of Al(111)-K-( sqrt 3 x sqrt 3 )R30 degrees: Identification of stable and metastable adsorption sites. Physical Review. B, Condensed Matter. 49: 4959-4972. PMID 10011430 DOI: 10.1103/Physrevb.49.4959 |
0.546 |
|
1994 |
Bormet J, Neugebauer J, Scheffler M. Chemical trends and bonding mechanisms for isolated adsorbates on Al(111) Physical Review B. 49: 17242-17252. PMID 10010903 DOI: 10.1103/Physrevb.49.17242 |
0.394 |
|
1994 |
Andersen JN, Hennig D, Lundgren E, Methfessel M, Nyholm R, Scheffler M. Surface core-level shifts of some 4d-metal single-crystal surfaces: Experiments and ab initio calculations. Physical Review. B, Condensed Matter. 50: 17525-17533. PMID 9976159 DOI: 10.1103/Physrevb.50.17525 |
0.361 |
|
1994 |
STAMPFL C, NEUGEBAUER J, SCHEFFLER M. THEORETICAL EVIDENCE FOR UNUSUAL BONDING GEOMETRY AND PHASE TRANSITIONS OF Na ON Al(001) Surface Review and Letters. 1: 213-219. DOI: 10.1142/S0218625X94000217 |
0.599 |
|
1994 |
Stampfl C, Scheffler M, Over H, Burchhardt J, Nielsen M, Adams DL, Moritz W. LEED structural analysis of Al(111)-K-(3 × 3) R30°: Identification of stable and metastable adsorption sites Physical Review B. 49: 4959-4972. DOI: 10.1103/PhysRevB.49.4959 |
0.459 |
|
1994 |
Kraft T, Marcus PM, Scheffler M. Atomic and magnetic structure of fcc Fe/Cu(100) Physical Review B. 49: 11511-11514. DOI: 10.1103/Physrevb.49.11511 |
0.321 |
|
1994 |
NEUGEBAUER J, SCHEFFLER M. Alkali-metal adsorbates on Aluminum (111): The interplay and competition of adsorbates-substrate and adsorbate-adsorbate interactions Progress in Surface Science. 46: 295-304. DOI: 10.1016/0079-6816(94)90087-6 |
0.374 |
|
1994 |
Pankratov O, Scheffler M. Surface polarons and bipolarons at GaAs(110) with adsorbed alkali metals Surface Science. 1001-1006. DOI: 10.1016/0039-6028(94)91531-8 |
0.401 |
|
1994 |
Hennig D, Methfessel M, Scheffler M. Ab initio calculation of surface core-level shifts for transition metal surfaces Surface Science. 933-935. DOI: 10.1016/0039-6028(94)91518-0 |
0.385 |
|
1994 |
Stampfl C, Scheffler M. Theoretical identification of a (2 × 2) composite double layer ordered surface alloy of Na on Al(111) Surface Science. 319: L23-L28. DOI: 10.1016/0039-6028(94)90563-0 |
0.582 |
|
1994 |
Stumpf R, Scheffler M. Mechanisms of self-diffusion on flat and stepped Al surfaces Surface Science. 501-506. DOI: 10.1016/0039-6028(94)90444-8 |
0.331 |
|
1994 |
Wilke S, Hennig D, Löber R, Methfessel M, Scheffler M. Ab initio study of hydrogen adsorption on Pd(100) Surface Science. 76-81. DOI: 10.1016/0039-6028(94)90373-5 |
0.372 |
|
1994 |
Stampfl C, Neugebauer J, Scheffler M. Alkali-metal adsorption on Al(111) and Al(100) Surface Science. 307: 8-15. DOI: 10.1016/0039-6028(94)90362-X |
0.581 |
|
1994 |
Bormet J, Wenzien B, Scheffler M. A self-consistent surface Green-function (SSGF) method for the calculation of isolated adsorbate atoms on a semi-infinite crystal Computer Physics Communications. 79: 124-142. DOI: 10.1016/0010-4655(94)90235-6 |
0.439 |
|
1994 |
Stumpf R, Scheffler M. Simultaneous calculation of the equilibrium atomic structure and its electronic ground state using density-functional theory Computer Physics Communications. 79: 447-465. DOI: 10.1016/0010-4655(94)90187-2 |
0.378 |
|
1993 |
Fiorentini V, Methfessel M, Scheffler M. Reconstruction mechanism of fcc transition metal (001) surfaces. Physical Review Letters. 71: 1051-1054. PMID 10055436 DOI: 10.1103/Physrevlett.71.1051 |
0.347 |
|
1993 |
Neugebauer J, Scheffler M. Mechanisms of island formation of alkali-metal adsorbates on Al(111). Physical Review Letters. 71: 577-580. PMID 10055311 DOI: 10.1103/Physrevlett.71.577 |
0.425 |
|
1993 |
Pankratov O, Scheffler M. Bound bipolaron at the surface : the negative-U behavior of Gaas(110) with adsorbed alkali metals Physical Review Letters. 71: 2797-2800. PMID 10054778 DOI: 10.1103/Physrevlett.71.2797 |
0.38 |
|
1993 |
Pehlke E, Scheffler M. Evidence for site-sensitive screening of core holes at the Si and Ge(001) surface Physical Review Letters. 71: 2338-2341. PMID 10054648 DOI: 10.1103/Physrevlett.71.2338 |
0.392 |
|
1993 |
Pankratov O, Scheffler M. Hubbard correlations and charge transfer at the GaAs(110) surface with alkali adsorbates. Physical Review Letters. 70: 351-354. PMID 10054090 DOI: 10.1103/Physrevlett.70.351 |
0.389 |
|
1993 |
Aristov VY, Bertolo M, Jacobi K, Máca F, Scheffler M. Experimental and theoretical investigation of the electronic structure of silver deposited onto InSb(110) at 10 K. Physical Review B. 48: 5555-5566. PMID 10009072 DOI: 10.1103/Physrevb.48.5555 |
0.321 |
|
1993 |
Polatoglou HM, Methfessel M, Scheffler M. Vacancy-formation energies at the (111) surface and in bulk Al, Cu, Ag, and Rh. Physical Review B. 48: 1877-1883. PMID 10008554 DOI: 10.1103/Physrevb.48.1877 |
0.418 |
|
1993 |
Ziegler C, Scherz U, Scheffler M. Pressure dependence of deep levels of the As antisite, the Ga-vacancy-As-interstitial pair, and of the stable and metastable states of EL2. Physical Review B. 47: 16624-16627. PMID 10006107 DOI: 10.1103/Physrevb.47.16624 |
0.336 |
|
1993 |
Fiorentini V, Methfessel M, Scheffler M. Electronic and structural properties of GaN by the full-potential linear muffin-tin orbitals method: The role of the d electrons. Physical Review B. 47: 13353-13362. PMID 10005643 DOI: 10.1103/Physrevb.47.13353 |
0.344 |
|
1993 |
Kraft T, Methfessel M, van Schilfgaarde M, Scheffler M. Effect of substrate-imposed strain on the growth of metallic overlayers calculated for fcc and hcp iron. Physical Review. B, Condensed Matter. 47: 9862-9869. PMID 10005059 DOI: 10.1103/Physrevb.47.9862 |
0.325 |
|
1993 |
Doyen G, Drakova D, Scheffler M. Green-function theory of scanning tunneling microscopy: Tunnel current and current density for clean metal surfaces. Physical Review B. 47: 9778-9790. PMID 10005049 DOI: 10.1103/Physrevb.47.9778 |
0.379 |
|
1993 |
HENNIG D, METHFESSEL M, SCHEFFLER M. AB-INITIO CALCULATION OF THE INITIAL- AND FINAL-STATE EFFECTS ON CORE LEVEL SHIFTS AT TRANSITION METAL SURFACES International Journal of Modern Physics B. 7: 542-545. DOI: 10.1142/S0217979293001141 |
0.362 |
|
1993 |
KRAFT T, METHFESSEL M, VAN SCHILFGAARDE M, SCHEFFLER M. ELASTIC PROPERTIES OF STRAINED FCC AND HCP IRON International Journal of Modern Physics B. 7: 207-211. DOI: 10.1142/S0217979293000469 |
0.335 |
|
1993 |
Scheffler M, Neugebauer J, Stumpf R. A step from surface fiction towards surface science Journal of Physics: Condensed Matter. 5: A91-A94. DOI: 10.1088/0953-8984/5/33A/011 |
0.398 |
|
1993 |
Scherz U, Scheffler M, Weber E. Density-functional theory of sp-bonded defects in III/V semiconductors Semiconductors and Semimetals. 38: 1-58. DOI: 10.1016/S0080-8784(08)62797-0 |
0.36 |
|
1993 |
BECHSTEDT F, SCHEFFLER M. Alkali adsorption on GaAs(110): atomic structure, electronic states and surface dipoles Surface Science Reports. 18: 145-198. DOI: 10.1016/0167-5729(93)90001-6 |
0.421 |
|
1993 |
Wenzien B, Bormet J, Neugebauer J, Scheffler M. Electronic structure of metals/adsorbatesElectronic structure of (√3 × √3)R30°Na and -K on Al(111): comparison of “normal” and substitutional adsorption sites Surface Science Letters. DOI: 10.1016/0167-2584(93)90491-Z |
0.307 |
|
1993 |
Methfessel M, Hennig D, Scheffler M. Ab-initio calculations of the initial- and final-state effects on the surface core-level shift of transition metals Surface Science. 785-788. DOI: 10.1016/0039-6028(93)91072-W |
0.424 |
|
1993 |
Pankratov O, Scheffler M. Electron correlations on a potassium-covered GaAs(110) surface : ab-initio calculations of the Hubbard correlation energy Surface Science. 584-587. DOI: 10.1016/0039-6028(93)91032-K |
0.435 |
|
1993 |
Neugebauer J, Scheffler M. Theory of adsorption and desorption in high electric fields Surface Science. 572-576. DOI: 10.1016/0039-6028(93)91030-S |
0.316 |
|
1993 |
Wenzien B, Bormet J, Neugebauer J, Scheffler M. Electronic structure of (3 × 3)R30°-Na and -K on Al(111): Comparison of “normal” and substitutional adsorption sites Surface Science. 559-563. DOI: 10.1016/0039-6028(93)91027-M |
0.38 |
|
1993 |
Stampfl C, Burchhardt J, Nielsen M, Adams DL, Scheffler M, Over H, Moritz W. The structure ofAl(111)-K-(√3 × √3)R30° determined by LEED: stable and metastable adsorption sites Surface Science. 287: 418-422. DOI: 10.1016/0039-6028(93)90815-2 |
0.526 |
|
1992 |
Stampfl C, Scheffler M, Over H, Burchhardt J, Nielsen M, Adams DL, Moritz W. Identification of stable and metastable adsorption sites of K adsorbed on Al(111). Physical Review Letters. 69: 1532-1535. PMID 10046246 DOI: 10.1103/Physrevlett.69.1532 |
0.545 |
|
1992 |
Methfessel M, Hennig D, Scheffler M. Trends of the surface relaxations, surface energies, and work functions of the 4d transition metals. Physical Review B. 46: 4816-4829. PMID 10004242 DOI: 10.1103/Physrevb.46.4816 |
0.414 |
|
1992 |
Neugebauer J, Scheffler M. Adsorbate-substrate and adsorbate-adsorbate interactions of Na and K adlayers on Al(111) Physical Review B. 46: 16067-16080. PMID 10003746 DOI: 10.1103/Physrevb.46.16067 |
0.407 |
|
1992 |
Hebenstreit J, Scheffler M. Self-consistent pseudopotential calculations for sodium adsorption on GaAs(110). Physical Review B. 46: 10134-10145. PMID 10002853 DOI: 10.1103/Physrevb.46.10134 |
0.403 |
|
1992 |
Wachutka G, Fleszar A, Maca F, Scheffler M. Self-consistent Green-function method for the calculation of electronic properties of localized defects at surfaces and in the bulk Journal of Physics: Condensed Matter. 4: 2831-2844. DOI: 10.1088/0953-8984/4/11/011 |
0.377 |
|
1992 |
Heinemann M, Scheffler M. Formation energies and abundances of intrinsic point defects at the GaAs/AlAs(100) interface Applied Surface Science. 628-631. DOI: 10.1016/0169-4332(92)90312-L |
0.392 |
|
1992 |
Dąbrowski J, Scheffler M. Self-consistent study of the electronic and structural properties of the clean Si(001)(2 × 1) surface Applied Surface Science. 15-19. DOI: 10.1016/0169-4332(92)90208-F |
0.406 |
|
1992 |
Methfessel M, Hennig D, Scheffler M. Calculated surface energies of the 4d transition metals: A study of bond-cutting models Applied Physics a Solids and Surfaces. 55: 442-448. DOI: 10.1007/Bf00348331 |
0.398 |
|
1991 |
Hebenstreit J, Heinemann M, Scheffler M. Atomic and electronic structures of GaAs(110) and their alkali-adsorption-induced changes. Physical Review Letters. 67: 1031-1034. PMID 10045052 DOI: 10.1103/Physrevlett.67.1031 |
0.393 |
|
1991 |
Gonze X, Stumpf R, Scheffler M. Analysis of separable potentials Physical Review B. 44: 8503-8513. PMID 9998805 DOI: 10.1103/Physrevb.44.8503 |
0.37 |
|
1991 |
Alves JLA, Hebenstreit J, Scheffler M. Calculated atomic structures and electronic properties of GaP, InP, GaAs, and InAs (110) surfaces. Physical Review B. 44: 6188-6198. PMID 9998481 DOI: 10.1103/Physrevb.44.6188 |
0.389 |
|
1991 |
Schmalz A, Aminpirooz S, Becker L, Haase J, Neugebauer J, Scheffler M, Batchelor DR, Adams DL, Bogh E. Unusual chemisorption geometry of Na on Al(111) Physical Review Letters. 67: 2163-2166. DOI: 10.1103/Physrevlett.67.2163 |
0.38 |
|
1991 |
Methfessel M, Scheffler M. Full-potential LMTO calculations for atomic relaxations at semiconductor-semiconductor interfaces Physica B: Condensed Matter. 172: 175-183. DOI: 10.1016/0921-4526(91)90429-I |
0.353 |
|
1991 |
Scheffler M, Droste C, Fleszar A, Máca F, Wachutka G, Barzel G. A self-consistent surface-Green-function (SSGF) method Physica B: Condensed Matter. 172: 143-153. DOI: 10.1016/0921-4526(91)90426-F |
0.409 |
|
1990 |
Caldas MJ, Dabrowski J, Fazzio A, Scheffler M. Anion-antisite-like defects in III-V compounds. Physical Review Letters. 65: 2046-2049. PMID 10042433 DOI: 10.1103/Physrevlett.65.2046 |
0.323 |
|
1990 |
Gonze X, Käckell P, Scheffler M. Ghost States for Separable, Norm-Conserving, Ab-Initio Pseudopotentials Physical Review B. 41: 12264-12267. PMID 9993682 DOI: 10.1103/Physrevb.41.12264 |
0.323 |
|
1990 |
Máca F, Said M, Kambe K, Scheffler M. Electronic structure and angular resolved photoemission calculations for fcc and bcc silver surfaces Vacuum. 41: 538-542. DOI: 10.1016/0042-207X(90)90409-R |
0.412 |
|
1990 |
Doyen G, Koetter E, Vigneron JP, Scheffler M. Theory of scanning tunneling microscopy Applied Physics a Solids and Surfaces. 51: 281-288. DOI: 10.1007/Bf00324308 |
0.396 |
|
1990 |
Caldas MJ, Fazzio A, Dabrowski J, Scheffler M. Anion-Antisite defects in GaAs: As and Sb International Journal of Quantum Chemistry. 38: 563-567. DOI: 10.1002/Qua.560382455 |
0.357 |
|
1989 |
Biernacki S, Scheffler M. Negative thermal expansion of diamond and zinc-blende semiconductors. Physical Review Letters. 63: 290-293. PMID 10041031 DOI: 10.1103/Physrevlett.63.290 |
0.345 |
|
1989 |
Biernacki S, Scherz U, Gillert R, Scheffler M. Calculated Thermodynamic Potentials for the Vacancy and the Oxygen A-Center in Silicon Materials Science Forum. 625-630. DOI: 10.4028/Www.Scientific.Net/Msf.38-41.625 |
0.308 |
|
1989 |
Beeler F, Scheffler M. Theory of 4d Transition-Metal Ions in Silicon: Total-Energies, Diffusion, Electronic and Magnetic Properties Materials Science Forum. 257-262. DOI: 10.4028/Www.Scientific.Net/Msf.38-41.257 |
0.301 |
|
1989 |
Overhof H, Scheffler M, Weinert C. Ab-initio calculations of hyperfine fields for chalcogen point defects and defect pairs in silicon: Identification of the pair atomic structure Materials Science and Engineering: B. 4: 315-319. DOI: 10.1016/0921-5107(89)90264-X |
0.361 |
|
1988 |
Said M, Máca F, Kambe K, Scheffler M, Christensen NE. Electronic structure of fcc and bcc close-packed silver surfaces. Physical Review. B, Condensed Matter. 38: 8505-8507. PMID 9945620 DOI: 10.1103/Physrevb.38.8505 |
0.431 |
|
1988 |
Scheffler M, Dabrowski J. Parameter-free calculations of total energies, interatomic forces and vibrational entropies of defects in semiconductors Philosophical Magazine A. 58: 107-121. DOI: 10.1080/01418618808205178 |
0.372 |
|
1988 |
Máca F, Scheffler M, Koukal J. Calculation of electronic structure for a crystal surface or interface Studies in Surface Science and Catalysis. 40: 221-224. DOI: 10.1016/S0167-2991(08)65047-8 |
0.355 |
|
1988 |
Scheffler M, Koukal J. Thermodynamic Aspects of Bulk and Surface Defects–First-Principle Calculations - Studies in Surface Science and Catalysis. 4: 115-122. DOI: 10.1016/S0167-2991(08)65025-9 |
0.397 |
|
1988 |
Máca F, Scheffler M. Surface green's function for a rumpled crystal surface Computer Physics Communications. 51: 381-390. DOI: 10.1016/0010-4655(88)90151-8 |
0.347 |
|
1987 |
Scheffler M. Lattice relaxations at substitutional impurities in semiconductors Physica B+C. 146: 176-186. DOI: 10.1016/0378-4363(87)90060-X |
0.384 |
|
1987 |
Máca F, Scheffler M. A new version of the program for the calculation of the green's function for a crystal surface or interface Computer Physics Communications. 47: 349-350. DOI: 10.1016/0010-4655(87)90119-6 |
0.314 |
|
1987 |
Beeler F, Andersen O, Gunnarsson O, Jepsen O, Scheffler M. Electronic-structure calculation of point defects in silicon Computer Physics Communications. 44: 297-305. DOI: 10.1016/0010-4655(87)90085-3 |
0.362 |
|
1985 |
Scheffler M, Vigneron JP, Bachelet GB. Total-energy gradients and lattice distortions at point defects in semiconductors. Physical Review B. 31: 6541-6551. PMID 9935535 DOI: 10.1103/Physrevb.31.6541 |
0.347 |
|
1985 |
Beeler F, Andersen OK, Scheffler M. Electronic-Structure Calculation of 3d Transition-Metal Point Defects in Silicon Mrs Proceedings. 46. DOI: 10.1557/Proc-46-129 |
0.325 |
|
1985 |
Beeler F, Scheffler M, Jepsen O, Gunnarsson O. Identification of Chalcogen Defects in Silicon Mrs Proceedings. 46. DOI: 10.1557/Proc-46-117 |
0.315 |
|
1985 |
Máca F, Scheffler M, Berndt W. A Leed Analysis of (√3 × √3)S on Pd(111) Studies in Surface Science and Catalysis. 23: 195-198. DOI: 10.1016/S0167-2991(08)65132-0 |
0.304 |
|
1985 |
Maca F, Scheffler M, Berndt W. The adsorption of sulphur on Pd(111) I. A LEED analysis of the adsorbate structure Surface Science. 160: 467-474. DOI: 10.1016/0039-6028(85)90787-3 |
0.338 |
|
1985 |
Máca F, Scheffler M. Calculation of the green's function for a crystal surface or interface Computer Physics Communications. 38: 403-413. DOI: 10.1016/0010-4655(85)90108-0 |
0.333 |
|
1984 |
Hora R, Scheffler M. Angle-resolved photoemission and the electronic structure of Pd(111) Physical Review B. 29: 692-702. DOI: 10.1103/Physrevb.29.692 |
0.364 |
|
1984 |
Scheffler M, Bernholc J, Lipari NO, Pantelides ST. Electronic structure and identification of deep defects in GaP Physical Review B. 29: 3269-3282. DOI: 10.1103/Physrevb.29.3269 |
0.633 |
|
1983 |
Vigneron JP, Scheffler M, Pantelides ST. Electronic structure of self-interstitials and sp-bonded interstitial impurities in semiconductors Physica B+C. 117: 137-139. DOI: 10.1016/0378-4363(83)90463-1 |
0.472 |
|
1983 |
Pantelides S, Ivanov I, Scheffler M, Vigneron J. Multivacancies, interstitials, and self-interstitial migration in silicon Physica B+C. 116: 18-27. DOI: 10.1016/0378-4363(83)90220-6 |
0.52 |
|
1982 |
Scheffler M, Vigneron JP, Bachelet GB. Tractable Approach for Calculating Lattice Distortions around Simple Defects in Semiconductors: Application to the Single Donor Ge in GaP Physical Review Letters. 49: 1765-1768. DOI: 10.1103/Physrevlett.49.1765 |
0.31 |
|
1982 |
Bernholc J, Lipari NO, Pantelides ST, Scheffler M. Electronic structure of deep sp-bonded substitutional impurities in silicon Physical Review B. 26: 5706-5715. DOI: 10.1103/Physrevb.26.5706 |
0.64 |
|
1981 |
Scheffler M, Pantelides ST, Lipari NO, Bernholc J. Identification and properties of defects in GaP Physical Review Letters. 47: 413-416. DOI: 10.1103/Physrevlett.47.413 |
0.619 |
|
1979 |
Scheffler M, Horn K, Bradshaw A, Kambe K. Angular-resolved photoemission from physisorbed xenon Surface Science. 80: 69-77. DOI: 10.1016/0039-6028(79)90665-4 |
0.317 |
|
1979 |
Hofmann P, Muschwitz C, Horn K, Jacobi K, Bradshaw A, Kambe K, Scheffler M. Angular-resolved photoemission from an ordered oxygen overlayer on aluminium (111) Surface Science. 89: 327-336. DOI: 10.1016/0039-6028(79)90618-6 |
0.33 |
|
1979 |
Kambe K, Scheffler M. Theory of photoexcitation of adsorbates: An analysis of atomic, adlayer, and substrate effects Surface Science. 89: 262-273. DOI: 10.1016/0039-6028(79)90612-5 |
0.41 |
|
1977 |
Scheffler M, Kambe K, Forstmann F. Angle resolved photoemission from adsorbates: Theoretical considerations of polarization effects and symmetry Solid State Communications. 23: 789-794. DOI: 10.1016/0038-1098(77)90954-1 |
0.314 |
|
1977 |
Jacobi K, Scheffler M, Kambe K, Forstmann F. Angle resolved photoemission of the p(2x2) oxygen overlayer on Ni(001): Measurements and calculations Solid State Communications. 22: 17-20. DOI: 10.1016/0038-1098(77)90933-4 |
0.304 |
|
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