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Bernard Delley - Publications

Affiliations: 
1986-2016 Paul Scherrer Institut, Switzerland 
Area:
electronic structure, density functional theory and application, atomic multiplets, spectroscopy, rare earth, photometry
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28 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2010 Cui XY, Carter DJ, Fuchs M, Delley B, Wei SH, Freeman AJ, Stampfl C. Continuously tunable band gap in GaN/AlN (0001) superlattices via built-in electric field Physical Review B - Condensed Matter and Materials Physics. 81. DOI: 10.1103/Physrevb.81.155301  0.372
2010 Cui XY, Delley B, Freeman AJ, Stampfl C. Tunnel magnetoresistance in trilayer junctions from first principles: Cr δ -layer doped GaN/AlN/GaN (0 0 0 1) Journal of Magnetism and Magnetic Materials. 322: 395-399. DOI: 10.1016/J.Jmmm.2009.09.060  0.437
2009 Cui XY, Delley B, Freeman AJ, Stampfl C. First-principles investigation of Mn δ -layer doped GaN/AlN/GaN (0001) tunneling junctions Journal of Applied Physics. 106. DOI: 10.1063/1.3194790  0.462
2007 Cui XY, Delley B, Freeman AJ, Stampfl C. Neutral and charged embedded clusters of Mn in doped GaN from first principles Physical Review B - Condensed Matter and Materials Physics. 76. DOI: 10.1103/Physrevb.76.045201  0.49
2007 Cui XY, Fernandez-Hevia D, Delley B, Freeman AJ, Stampfl C. Embedded clustering in Cr-doped AlN: Evidence for general behavior in dilute magnetic III-nitride semiconductors Journal of Applied Physics. 101. DOI: 10.1063/1.2735405  0.475
2006 Koh SE, Delley B, Medvedeva JE, Facchetti A, Freeman AJ, Marks TJ, Ratner MA. Quantum chemical analysis of electronic structure and n- and p-type charge transport in perfluoroarene-modified oligothiophene semiconductors. The Journal of Physical Chemistry. B. 110: 24361-70. PMID 17134188 DOI: 10.1021/Jp064840X  0.624
2006 Cui XY, Delley B, Freeman AJ, Stampfl C. Magnetic metastability in tetrahedrally bonded magnetic III-nitride semiconductors. Physical Review Letters. 97: 016402. PMID 16907389 DOI: 10.1103/Physrevlett.97.016402  0.428
2006 Ye L, Freeman AJ, Delley B. Half-metallic ferromagnetism in Cu-doped ZnO: Density functional calculations Physical Review B. 73. DOI: 10.1103/Physrevb.73.033203  0.428
2005 Cui XY, Medvedeva JE, Delley B, Freeman AJ, Newman N, Stampfl C. Role of embedded clustering in dilute magnetic semiconductors: Cr doped GaN. Physical Review Letters. 95: 256404. PMID 16384484 DOI: 10.1103/Physrevlett.95.256404  0.623
2005 Bertoni MI, Mason TO, Medvedeva JE, Freeman AJ, Poeppelmeier KR, Delley B. Tunable conductivity and conduction mechanism in an ultraviolet light activated electronic conductor Journal of Applied Physics. 97. DOI: 10.1063/1.1899246  0.582
2003 Hutchison GR, Zhao Y, Delley B, Freeman AJ, Ratner MA, Marks TJ. Electronic structure of conducting polymers: Limitations of oligomer extrapolation approximations and effects of heteroatoms Physical Review B. 68. DOI: 10.1103/Physrevb.68.035204  0.409
2003 Picozzi S, Shishidou T, Freeman AJ, Delley B. First-principles prediction of half-metallic ferromagnetic semiconductors: V- and Cr-doped BeTe Physical Review B. 67: 165203. DOI: 10.1103/Physrevb.67.165203  0.482
2002 Picozzi S, Zhao YJ, Freeman AJ, Delley B. Mn-doped CuGaS2 chalcopyrites: An ab initio study of ferromagnetic semiconductors Physical Review B. 66: 2052061-2052066. DOI: 10.1103/Physrevb.66.205206  0.434
2002 Zhao Y, Geng WT, Freeman AJ, Delley B. Structural, electronic, and magnetic properties of α- and β-MnAs: LDA and GGA investigations Physical Review B. 65. DOI: 10.1103/Physrevb.65.113202  0.37
2000 Geng WT, Zhao Y, Freeman AJ, Delley B. Atomic displacements at aΣ3(111)grain boundary inBaTiO3:A first-principles determination Physical Review B. 63. DOI: 10.1103/Physrevb.63.060101  0.305
1990 Ye L, Freeman A, Delley B. Electronic structure and possible mechanism of potassium induced promotion of oxidation of Si(001)2 × 1 Surface Science. 239: L526-L530. DOI: 10.1016/0039-6028(90)90610-K  0.4
1989 CHOU S, FREEMAN AJ, GRIGORAS S, GENTLE TM, DELLEY B, WIMMER E. ChemInform Abstract: Adsorption of Cu and Ag Atoms on Si(111) Surfaces: Local Density Functional Determination of Geometries and Electronic Structures Cheminform. 20. DOI: 10.1002/chin.198904024  0.422
1988 Chou S, Freeman AJ, Grigoras S, Gentle TM, Delley B, Wimmer E. Adsorption of Cu and Ag atoms on Si(111) surfaces: Local density functional determination of geometries and electronic structures The Journal of Chemical Physics. 89: 5177-5189. DOI: 10.1063/1.455607  0.405
1987 Chou SH, Freeman AJ, Grigoras S, Gentle TM, Delley B, Wimmer E. Bonding of noble metals to semiconductor surfaces: first-principles calculations of copper and silver on silicon(111) Journal of the American Chemical Society. 109: 1880-1881. DOI: 10.1021/Ja00240A059  0.414
1987 CHOU S, FREEMAN AJ, GRIGORAS S, GENTLE TM, DELLEY B, WIMMER E. ChemInform Abstract: Bonding of Noble Metals to Semiconductor Surfaces: First-Principles Calculations of Cu and Ag on Si(111). Cheminform. 18. DOI: 10.1002/chin.198724003  0.392
1984 DORIS KA, DELLEY B, RATNER MA, MARKS TJ, ELLIS DE. ChemInform Abstract: IMPROVED POTENTIAL REPRESENTATIONS IN THE DISCRETE-VARIATIONAL LOCAL-EXCHANGE METHOD: THE ELECTRONIC STRUCTURES OF BENZENE AND P-XYLENE Chemischer Informationsdienst. 15. DOI: 10.1002/chin.198442058  0.472
1983 Delley B, Freeman AJ, Ellis DE. Metal-metal bonding in Cr-Cr and Mo-Mo dimers: Another success of local spin-density theory Physical Review Letters. 50: 488-491. DOI: 10.1103/Physrevlett.50.488  0.414
1983 Delley B, Freeman AJ, Weinert M, Wimmer E. Total energy assessment of the quality of localized basis sets: O 2 molecule Physical Review B. 27: 6509-6511. DOI: 10.1103/Physrevb.27.6509  0.484
1983 Delley B, Ellis DE, Freeman AJ, Baerends EJ, Post D. Binding energy and electronic structure of small copper particles Physical Review B. 27: 2132-2144. DOI: 10.1103/Physrevb.27.2132  0.339
1983 Delley B, Jarlborg T, Freeman AJ, Ellis DE. All-electron local density theory of local magnetic moments in metals Journal of Magnetism and Magnetic Materials. 549-550. DOI: 10.1016/0304-8853(83)90572-3  0.437
1982 Delley B, Ellis DE, Freeman AJ. Theory of localized magnetic moments in metals I finite cluster approach Journal of Magnetism and Magnetic Materials. 30: 71-86. DOI: 10.1016/0304-8853(82)90011-7  0.432
1982 DELLEY B, MANNING MC, ELLIS DE, BERKOWITZ J, TROGLER WC. ChemInform Abstract: SPECTROSCOPIC AND THEORETICAL STUDIES OF METAL CLUSTER COMPLEXES. PART 2. Xα CALCULATIONS AND SPECTROSCOPIC STUDIES OF TRIRUTHENIUM AND TRIOSMIUM DODECACARBONYLS Chemischer Informationsdienst. 13. DOI: 10.1002/chin.198237062  0.481
1980 Delley B, Ellis DE, Freeman AJ. Embedded Molecular Cluster Approach To The Electronic Structure Of Amorphous And Liquid Metals Le Journal De Physique Colloques. 41. DOI: 10.1051/Jphyscol:19808109  0.464
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