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Ilya Grinberg, Ph.D. - Publications

Affiliations: 
2002 University of Pennsylvania, Philadelphia, PA, United States 
Area:
theoretical and computational approaches to study complex systems in materials science, condensed-matter physics, and physical chemistry
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74 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
2018 Takenaka H, Grinberg I, Rappe AM. Seeing the forest and the trees. Nature Materials. PMID 29941921 DOI: 10.1038/S41563-018-0117-2  0.408
2018 Tan H, Takenaka H, Xu C, Duan W, Grinberg I, Rappe AM. First-principles studies of the local structure and relaxor behavior of Pb(Mg1/3Nb2/3)O3−PbTiO3 -derived ferroelectric perovskite solid solutions Physical Review B. 97. DOI: 10.1103/Physrevb.97.174101  0.521
2017 Rappe AM, Grinberg I, Spanier JE. Getting a charge out of hybrid perovskites. Proceedings of the National Academy of Sciences of the United States of America. PMID 28663338 DOI: 10.1073/Pnas.1708154114  0.51
2017 Takenaka H, Grinberg I, Liu S, Rappe AM. Slush-like polar structures in single-crystal relaxors. Nature. 546: 391-395. PMID 28617453 DOI: 10.1038/Nature22068  0.566
2017 Hawley CJ, Wu L, Xiao G, Grinberg I, Rappe AM, Davies PK, Spanier JE. Structural and ferroelectric phase evolution in [KNbO3]1−x[BaNi1/2Nb1/2O3−δ]x (x=0,0.1) Physical Review B. 96. DOI: 10.1103/Physrevb.96.054117  0.503
2016 Liu S, Grinberg I, Rappe AM. Intrinsic ferroelectric switching from first principles. Nature. 534: 360-3. PMID 27306186 DOI: 10.1038/Nature18286  0.551
2016 Liu S, Zheng F, Grinberg I, Rappe AM. Photoferroelectric and Photopiezoelectric Properties of Organometal Halide Perovskites. The Journal of Physical Chemistry Letters. PMID 27002247 DOI: 10.1021/Acs.Jpclett.6B00527  0.591
2016 Wang F, Young SM, Zheng F, Grinberg I, Rappe AM. Substantial bulk photovoltaic effect enhancement via nanolayering. Nature Communications. 7: 10419. PMID 26791545 DOI: 10.1038/Ncomms10419  0.692
2016 Qi Y, Liu S, Grinberg I, Rappe AM. Atomistic description for temperature-driven phase transitions in BaTiO3 Physical Review B. 94. DOI: 10.1103/Physrevb.94.134308  0.551
2015 Jablonski ML, Liu S, Winkler C, Damodaran AR, Grinberg I, Martin LW, Rappe AM, Taheri ML. Asymmetric Response of Ferroelastic Domain Wall Motion Under Applied Bias. Acs Applied Materials & Interfaces. PMID 26695346 DOI: 10.1021/Acsami.5B08312  0.492
2015 Chen F, Goodfellow J, Liu S, Grinberg I, Hoffmann MC, Damodaran AR, Zhu Y, Zalden P, Zhang X, Takeuchi I, Rappe AM, Martin LW, Wen H, Lindenberg AM. Ultra-fast Terahertz Gating of the Polarization and Giant Nonlinear Optical Response in BiFeO3 Thin Films. Advanced Materials (Deerfield Beach, Fla.). PMID 26389651 DOI: 10.1002/Adma.201502975  0.495
2015 Xu R, Liu S, Grinberg I, Karthik J, Damodaran AR, Rappe AM, Martin LW. Ferroelectric polarization reversal via successive ferroelastic transitions. Nature Materials. 14: 79-86. PMID 25344784 DOI: 10.1038/Nmat4119  0.518
2015 Wang F, Grinberg I, Jiang L, Young SM, Davies PK, Rappe AM. Materials design of visible-light ferroelectric photovoltaics from first principles Ferroelectrics. 483: 1-12. DOI: 10.1080/00150193.2015.1058096  0.668
2014 Brehm JA, Bennett JW, Schoenberg MR, Grinberg I, Rappe AM. The structural diversity of ABS₃ compounds with d⁰ electronic configuration for the B-cation. The Journal of Chemical Physics. 140: 224703. PMID 24929410 DOI: 10.1063/1.4879659  0.783
2014 Jiang L, Grinberg I, Wang F, Young SM, Davies PK, Rappe AM. Semiconducting ferroelectric perovskites with intermediate bands via B -site Bi5+ doping Physical Review B - Condensed Matter and Materials Physics. 90. DOI: 10.1103/Physrevb.90.075153  0.636
2014 Wang F, Grinberg I, Rappe AM. Semiconducting ferroelectric photovoltaics through Zn2+ doping into KNbO3 and polarization rotation Physical Review B - Condensed Matter and Materials Physics. 89. DOI: 10.1103/Physrevb.89.235105  0.519
2014 Brehm JA, Takenaka H, Lee CW, Grinberg I, Bennett JW, Schoenberg MR, Rappe AM. Density functional theory study of hypothetical PbTiO3 -based oxysulfides Physical Review B - Condensed Matter and Materials Physics. 89. DOI: 10.1103/Physrevb.89.195202  0.781
2014 Shi J, Grinberg I, Wang X, Rappe AM. Atomic sublattice decomposition of piezoelectric response in tetragonal Pb Ti O 3, Ba Ti O 3, and K Nb O 3 Physical Review B - Condensed Matter and Materials Physics. 89. DOI: 10.1103/Physrevb.89.094105  0.512
2014 Takenaka H, Grinberg I, Shin YH, Rappe AM. Computational studies of lead-based relaxor ferroelectrics Ferroelectrics. 469: 1-13. DOI: 10.1080/00150193.2014.948341  0.558
2014 Wang F, Grinberg I, Rappe AM. Band gap engineering strategy via polarization rotation in perovskite ferroelectrics Applied Physics Letters. 104. DOI: 10.1063/1.4871707  0.559
2013 Takenaka H, Grinberg I, Rappe AM. Anisotropic local correlations and dynamics in a relaxor ferroelectric. Physical Review Letters. 110: 147602. PMID 25167037 DOI: 10.1103/Physrevlett.110.147602  0.535
2013 Grinberg I, West DV, Torres M, Gou G, Stein DM, Wu L, Chen G, Gallo EM, Akbashev AR, Davies PK, Spanier JE, Rappe AM. Perovskite oxides for visible-light-absorbing ferroelectric and photovoltaic materials. Nature. 503: 509-12. PMID 24213630 DOI: 10.1038/Nature12622  0.578
2013 Liu S, Grinberg I, Rappe AM. Development of a bond-valence based interatomic potential for BiFeO3 for accurate molecular dynamics simulations. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 25: 102202. PMID 23399759 DOI: 10.1088/0953-8984/25/10/102202  0.546
2013 Liu S, Grinberg I, Takenaka H, Rappe AM. Reinterpretation of the bond-valence model with bond-order formalism: An improved bond-valence-based interatomic potential for PbTiO3 Physical Review B - Condensed Matter and Materials Physics. 88. DOI: 10.1103/Physrevb.88.104102  0.519
2013 Liu S, Grinberg I, Rappe AM. Exploration of the intrinsic inertial response of ferroelectric domain walls via molecular dynamics simulations Applied Physics Letters. 103. DOI: 10.1063/1.4832421  0.514
2013 Liu S, Grinberg I, Rappe AM. Application of bond-valence theory for developing efficient interatomic potential for oxides Engineering Sciences and Fundamentals 2013 - Core Programming Area At the 2013 Aiche Annual Meeting: Global Challenges For Engineering a Sustainable Future. 2: 1128-1129.  0.44
2012 Daranciang D, Highland MJ, Wen H, Young SM, Brandt NC, Hwang HY, Vattilana M, Nicoul M, Quirin F, Goodfellow J, Qi T, Grinberg I, Fritz DM, Cammarata M, Zhu D, et al. Ultrafast photovoltaic response in ferroelectric nanolayers. Physical Review Letters. 108: 087601. PMID 22463572 DOI: 10.1103/Physrevlett.108.087601  0.718
2012 GRINBERG I, TAKENAKA H, SHIN Y, RAPPE AM. PREDICTION OF DIELECTRIC DISPERSION FOR LEAD BASED PEROVSKITES AND STUDY OF LOCAL DIELECTRIC RESPONSE IN 0.75Pb(Mg1/3Nb2/3)O3–0.25PbTiO3 Journal of Advanced Dielectrics. 2: 1241009. DOI: 10.1142/S2010135X12410093  0.547
2012 Méndez Polanco MA, Grinberg I, Kolpak AM, Levchenko SV, Pynn C, Rappe AM. Stabilization of highly polarized PbTiO 3 nanoscale capacitors due to in-plane symmetry breaking at the interface Physical Review B - Condensed Matter and Materials Physics. 85. DOI: 10.1103/Physrevb.85.214107  0.763
2011 Qi T, Grinberg I, Bennett JW, Shin YH, Rappe AM, Yeh KL, Nelson KA. Studies of perovskite materials for high-performance storage media, piezoelectric, and solar energy conversion devices Proceedings - 2010 Dod High Performance Computing Modernization Program Users Group Conference, Hpcmp Ugc 2010. 249-258. DOI: 10.1109/HPCMP-UGC.2010.19  0.667
2011 Qi T, Curnan MT, Kim S, Bennett JW, Grinberg I, Rappe AM. First-principles study of band gap engineering via oxygen vacancy doping in perovskite ABB ′O 3 solid solutions Physical Review B - Condensed Matter and Materials Physics. 84. DOI: 10.1103/Physrevb.84.245206  0.724
2011 Gou G, Grinberg I, Rappe AM, Rondinelli JM. Lattice normal modes and electronic properties of the correlated metal LaNiO3 Physical Review B - Condensed Matter and Materials Physics. 84. DOI: 10.1103/Physrevb.84.144101  0.567
2011 Qi T, Grinberg I, Rappe AM. Band-gap engineering via local environment in complex oxides Physical Review B - Condensed Matter and Materials Physics. 83. DOI: 10.1103/Physrevb.83.224108  0.643
2011 Bennett JW, Grinberg I, Davies PK, Rappe AM. Pb-free ferroelectrics investigated with density functional theory: SnAl1/2Nb1/2O3 perovskites Physical Review B - Condensed Matter and Materials Physics. 83. DOI: 10.1103/Physrevb.83.144112  0.704
2011 Stein DM, Grinberg I, Rappe AM, Davies PK. Multiple dielectric transitions in the PbTiO3-Bi(Zn 1/2Ti1/2)O3-Bi(Mg1/2Ti 1/2)O3 system Journal of Applied Physics. 110. DOI: 10.1063/1.3646559  0.547
2010 Bennett JW, Grinberg I, Davies PK, Rappe AM. Pb-free semiconductor ferroelectrics: A theoretical study of Pd-substituted Ba ( Ti1-x Cex ) O3 solid solutions Physical Review B - Condensed Matter and Materials Physics. 82. DOI: 10.1103/Physrevb.82.184106  0.682
2010 Qi T, Grinberg I, Rappe AM. Correlations between tetragonality, polarization, and ionic displacement in PbTiO3-derived ferroelectric perovskite solid solutions Physical Review B - Condensed Matter and Materials Physics. 82. DOI: 10.1103/Physrevb.82.134113  0.633
2010 Aravind VR, Morozovska AN, Bhattacharyya S, Lee D, Jesse S, Grinberg I, Li YL, Choudhury S, Wu P, Seal K, Rappe AM, Svechnikov SV, Eliseev EA, Phillpot SR, Chen LQ, et al. Correlated polarization switching in the proximity of a 180°domain wall Physical Review B - Condensed Matter and Materials Physics. 82. DOI: 10.1103/Physrevb.82.024111  0.515
2009 Grinberg I, Shin YH, Rappe AM. Molecular dynamics study of dielectric response in a relaxor ferroelectric. Physical Review Letters. 103: 197601. PMID 20365954 DOI: 10.1103/Physrevlett.103.197601  0.525
2009 Qi T, Levchenko SV, Bennett JW, Grinberg I, Rappe AM. New prospects for high performance SONAR, chemical sensor, and communication device materials Department of Defense Proceedings of the High Performance Computing Modernization Program - Users Group Conference, Hpcmp-Ugc 2009. 197-204. DOI: 10.1109/HPCMP-UGC.2009.34  0.736
2009 Bennett JW, Grinberg I, Rappe AM. Effect of substituting of S for O: The sulfide perovskite BaZrS3 investigated with density functional theory Physical Review B - Condensed Matter and Materials Physics. 79. DOI: 10.1103/Physrevb.79.235115  0.644
2009 Qi T, Grinberg I, Rappe AM. First-principles investigation of the highly tetragonal ferroelectric material Bi (Zn1/2 Ti1/2) O3 Physical Review B - Condensed Matter and Materials Physics. 79. DOI: 10.1103/Physrevb.79.094114  0.685
2008 Bennett JW, Grinberg I, Rappe AM. New highly polar semiconductor ferroelectrics through d8 cation-O vacancy substitution into PbTiO3: a theoretical study. Journal of the American Chemical Society. 130: 17409-12. PMID 19053459 DOI: 10.1021/Ja8052249  0.69
2008 Bennett JW, Grinberg I, Shin YH, Rappe AM. Modeling of materials for naval sonar, pollution control and nonvolatile memory application 2008 Proceedings of the Department of Defense High Performance Computing Modernization Program: Users Group Conference - Solving the Hard Problems. 214-220. DOI: 10.1109/DoD.HPCMP.UGC.2008.77  0.581
2008 Shin YH, Son JY, Lee BJ, Grinberg I, Rappe AM. Order-disorder character of PbTiO3 Journal of Physics Condensed Matter. 20. DOI: 10.1088/0953-8984/20/01/015224  0.526
2008 Mason SE, Grinberg I, Rappe AM. Orbital-specific analysis of CO chemisorption on transition-metal surfaces Journal of Physical Chemistry C. 112: 1963-1966. DOI: 10.1021/Jp075355K  0.663
2008 Bennett JW, Grinberg I, Rappe AM. Nonmonotonic composition dependence of the dielectric response of Ba 1-xCaxZrO3 Chemistry of Materials. 20: 5134-5138. DOI: 10.1021/Cm800929E  0.642
2008 Bennett JW, Grinberg I, Rappe AM. Decreasing the band gap: Highly polarized oxides for solar conversion Acs National Meeting Book of Abstracts.  0.591
2007 Grinberg I, Juhás P, Davies PK, Rappe AM. Relationship between local structure and relaxor behavior in perovskite oxides. Physical Review Letters. 99: 267603. PMID 18233605 DOI: 10.1103/Physrevlett.99.267603  0.548
2007 Shin YH, Grinberg I, Chen IW, Rappe AM. Nucleation and growth mechanism of ferroelectric domain-wall motion. Nature. 449: 881-4. PMID 17922002 DOI: 10.1038/Nature06165  0.511
2007 Kolpak AM, Grinberg I, Rappe AM. Polarization effects on the surface chemistry of PbTiO3-supported Pt films. Physical Review Letters. 98: 166101. PMID 17501432 DOI: 10.1103/Physrevlett.98.166101  0.724
2007 Grinberg I, Rappe AM. Nonmonotonic TC trends in bi-based ferroelectric perovskite solid solutions. Physical Review Letters. 98: 037603. PMID 17358730 DOI: 10.1103/Physrevlett.98.037603  0.565
2007 Grinberg I, Suchomel MR, Dmowski W, Mason SE, Wu H, Davies PK, Rappe AM. Structure and polarization in the high Tc ferroelectric Bi(Zn,Ti)O3-PbTiO3 solid solutions. Physical Review Letters. 98: 107601. PMID 17358566 DOI: 10.1103/Physrevlett.98.107601  0.69
2007 Grinberg I, Kolpak AM, Shin YH, Rappe AM. Modeling of materials for naval SONAR, pollution control, and nonvolatile memory application Department of Defense - Proceedings of the Hpcmp Users Group Conference 2007; High Performance Computing Modernization Program: a Bridge to Future Defense, Dod Hpcmp Ugc. 177-184. DOI: 10.1109/HPCMP-UGC.2007.49  0.657
2007 Grinberg I, Rappe AM. First principles calculations, crystal chemistry and properties of ferroelectric perovskites Phase Transitions. 80: 351-368. DOI: 10.1080/01411590701228505  0.585
2007 Kolpak AM, Grinberg I, Rappe AM. Ferroelectric PbTiO3-supported Pt films as tunable catalysts Acs National Meeting Book of Abstracts.  0.638
2006 Spanier JE, Kolpak AM, Urban JJ, Grinberg I, Ouyang L, Yun WS, Rappe AM, Park H. Ferroelectric phase transition in individual single-crystalline BaTiO3 nanowires. Nano Letters. 6: 735-9. PMID 16608274 DOI: 10.1021/Nl052538E  0.715
2006 Fong DD, Kolpak AM, Eastman JA, Streiffer SK, Fuoss PH, Stephenson GB, Thompson C, Kim DM, Choi KJ, Eom CB, Grinberg I, Rappe AM. Stabilization of monodomain polarization in ultrathin PbTiO3 films. Physical Review Letters. 96: 127601. PMID 16605959 DOI: 10.1103/Physrevlett.96.127601  0.706
2006 Mason SE, Grinberg I, Rappe AM. Adsorbate-adsorbate interactions and chemisorption at different coverages studied by accurate ab initio calculations: CO on transition metal surfaces. The Journal of Physical Chemistry. B. 110: 3816-22. PMID 16494441 DOI: 10.1021/Jp0548669  0.656
2006 Kolpak AM, Grinberg I, Rappe AM, Brown ST. New ferroelectrics for naval SONAR and modeling of nanoscale ferroelectric nonvolatile memory materials Proceedings - Hpcmp Users Group Conference, Ugc 2006. 205-211. DOI: 10.1109/HPCMP-UGC.2006.50  0.666
2006 Bennett JW, Grinberg I, Rappe AM. Effect of symmetry lowering on the dielectric response of BaZrO3 Physical Review B - Condensed Matter and Materials Physics. 73. DOI: 10.1103/Physrevb.73.180102  0.672
2005 Shin YH, Cooper VR, Grinberg I, Rappe AM. Development of a bond-valence molecular-dynamics model for complex oxides Physical Review B - Condensed Matter and Materials Physics. 71. DOI: 10.1103/Physrevb.71.054104  0.758
2005 Grinberg I, Suchomel MR, Davies PK, Rappe AM. Predicting morphotropic phase boundary locations and transition temperatures in Pb- and Bi-based perovskite solid solutions from crystal chemical data and first-principles calculations Journal of Applied Physics. 98. DOI: 10.1063/1.2128049  0.554
2004 Grinberg I, Rappe AM. Local structure and macroscopic properties in PbMg1/3Nb 2/3O3-PbTiO3 and PbZn1/3Nb 2/3O3-PbTiO3 solid solutions Physical Review B - Condensed Matter and Materials Physics. 70: 220101-1-220101-4. DOI: 10.1103/Physrevb.70.220101  0.542
2004 Juhas P, Grinberg I, Rappe AM, Dmowski W, Egami T, Daviest PK. Correlations between the structure and dielectric properties of Pb(Sc 2/3W1/3)O3-Pb(Ti/Zr)O3 relaxors Physical Review B - Condensed Matter and Materials Physics. 69: 214101-1-214101-13. DOI: 10.1103/Physrevb.69.214101  0.578
2004 Mason SE, Grinberg I, Rappe AM. First-principles extrapolation method for accurate CO adsorption energies on metal surfaces Physical Review B - Condensed Matter and Materials Physics. 69: 161401-1-161401-4. DOI: 10.1103/Physrevb.69.161401  0.647
2004 Grinberg I, Cooper VR, Rappe AM. Oxide chemistry and local structure of PbZrxTi 1-xO3 studied by density-functional theory supercell calculations Physical Review B - Condensed Matter and Materials Physics. 69: 144118-1-144118-17. DOI: 10.1103/Physrevb.69.144118  0.777
2004 Grinberg I, Rappe AM. Silver solid solution piezoelectrics Applied Physics Letters. 85: 1760-1762. DOI: 10.1063/1.1787946  0.551
2004 Grinberg I, Cooper VR, Shin YH, Rappe AM, Baring TJ, Cable SB. Accelerated modeling and new ferroelectric materials for Naval SONAR Proceedings - Department of Defense High Performance Computing Modernization Program Users Group Conference, Ugc 2004. 27-33.  0.632
2003 Yourdshahyan Y, Grinberg I, Sai N, Cooper VR, Mason SE, Rappe AM, Kauffman RP. Relating fundamental chemistry and smart materials with DFT calculations Proceedings - 2003 User Group Conference. 20-35. DOI: 10.1109/DODUGC.2003.1253370  0.773
2002 Grinberg I, Cooper VR, Rappe AM. Relationship between local structure and phase transitions of a disordered solid solution. Nature. 419: 909-11. PMID 12410319 DOI: 10.1038/Nature01115  0.778
2002 Grinberg I, Yourdshahyan Y, Rappe AM. CO on PT(111) puzzle: A possible solution Journal of Chemical Physics. 117: 2264-2270. DOI: 10.1063/1.1488596  0.519
2001 Grinberg I, Ramer NJ, Rappe AM. Quantitative criteria for transferable pseudopotentials in density functional theory Physical Review B - Condensed Matter and Materials Physics. 63: 2011021-2011024. DOI: 10.1103/Physrevb.63.201102  0.782
2000 Grinberg I, Ramer NJ, Rappe AM. Transferable relativistic Dirac-Slater pseudopotentials Physical Review B - Condensed Matter and Materials Physics. 62: 2311-2314. DOI: 10.1103/Physrevb.62.2311  0.761
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