Associate Professor

Prof. Ilya Grinberg

Associate Professor

Telephone

+972-3-7384345

ilya.grinberg@biu.ac.il

Office

Bldg. 206, Room A601. Laboratory Phone: 972-3-5318634

Research Categories

Currently looking for MSc and PhD students to join the group in working on computational simulations and design of new functional materials!! No prior computational experience necessary.

Prof. Ilya Grinberg received his B.A. from Columbia University and his Ph.D. in physical chemistry from University of Pennsylvania. During his research career, he has worked on computational modeling and design of new materials, with a particular focus on the properties of oxides enabled by the presence of ferroelectricity. He has studied the relationships between the composition, structure and properties of complex oxides using computational quantum mechanical and atomistic modeling and crystal chemical concepts and has revealed how complex behavior of materials arises from their local interactions. This demonstrates that compositional variations in properties of these materials are predictable and understandable in terms of local structure and properties of individual atoms. He has also developed new atomistic potentials for complex oxides enabling ~1,000,000 atom molecular dynamics simulations of response and dynamics.

•Associate Professor, Chemistry Department, Bar-Ilan University 2015–

•Research Specialist, Rappe Group, University of Pennsylvania 2003 - 2015

•Post Doctoral Researcher, Rappe Group, University of Pennsylvania August 2002 - July 2003

• Software Engineer, GEC-Marconi November 1996 - August 1997

Education

•University of Pennsylvania Ph.D. in Theoretical Physical Chemistry 2002
• Columbia University B. A. in Chemistry 1996

Research

Complex oxides exhibit a wealth of intriguing physical effects making them interesting from a fundamental scientific point of view. Many oxide solid solutions with multiple metal cations are possible. This leads to a large compositional phase space and makes computational studies crucial for rational design of new materials with enhanced properties. Advances in computational methodology and computer speed have made calculation of many materials properties highly efficient so that it is now possible to rapidly evaluate families of materials and elucidate the relationships between the chemical characteristics of the constituent atoms and the macroscopic, collective properties of the material. Understanding of the collective properties in terms of individual components enables relationships between composition, structure and the properties of interest. These relationships then provide guidance for the optimal compositional and structural modification to achieve the desired material performance. This approach has led to the design and discovery of several new materials.

Our work applies this approach to the studies of several fundamental materials’ chemistry problems that have important technological implications. We use highly accurate quantum mechanical density functional theory calculations to understand photovoltaic, dielectric and semiconducting oxide materials in the bulk and at the interfaces and to then to discover new materials with enhanced properties. In many applications, dynamics are extremely important and we study dynamic behaviors of materials using accurate first-principles based atomistic simulations of up to a million atoms. We also develop new computational methods to achieve greater accuracy and efficiency enabling investigations of previously intractable problems.

Currently looking for MSc and PhD students to join the group in working on computational simulations and design of new functional materials!!

Publications

Refereed Publications

Grinberg, N. J. Ramer and A. M. Rappe, Transferable Relativistic Dirac-Slater Pseudopotentials, Physical Review B 62, 2311 (2000).
Grinberg, N. J. Ramer and A. M. Rappe, Transferable Relativistic Dirac-Slater Pseudopotentials, Physical Review B 62, 2311 (2000).
I. Grinberg, Y. Yourdshahyan and A. M. Rappe, CO/Pt(111) Puzzle: A Possible Solution, Journal of Chemical Physics
I. Grinberg, V. R. Cooper and A. M. Rappe, Relationship between local structure and phase transitions of a disordered solid solution, Nature 419, 909 (2002).
S. E. Mason, I. Grinberg and A. M. Rappe, First-principles extrapolation method for accurate CO adsorption energies on metal surfaces, Physical Review B 69, 161401(R) (2004).
I. Grinberg, V. R. Cooper and A. M. Rappe, Oxide chemistry and local structure of PbZr_1−xTi_xO₃ studied by DFT supercell calculations, Physical Review B 69, 144118 (2004).
P. Juhas, I. Grinberg, A. M. Rappe, W. Dmowski, T. Egami and P. K. Davies, Correlations between the structure and dielectric properties of Pb(Sc_2/3W_1/3)O₃-Pb(Ti/Zr)O₃ relaxors, Physical Review B 69, 214101 (2004).
I. Grinberg and A. M. Rappe, Silver solid solution piezoelectrics, Applied Physics Letters 85, 1760 (2004).
I. Grinberg and A. M. Rappe, Local structure and macroscopic properties in PbMg_1/3Nb_2/3 O₃-PbTiO₃ and PbZn_1/3Nb_2/3O₃-PbTiO₃ solid solutions, Physical Review B 70, 220101(R) (2004).
Y.-H. Shin, V. R. Cooper, I. Grinberg and A. M. Rappe, Development of a bond-valence molecular-dynamics model for complex oxides, Physical Review B 71, 054104 (2005)
I. Grinberg, M. R. Suchomel, P. K. Davies and A. M. Rappe, 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, 094111 (2005).
D. D. Fong, A. M. Kolpak, J. A. Eastman, S. K. Streiffer, P. H. Fuoss, G. B. Stephenson, C. Thompson, D. M. Kim, K. J. Choi, C. B. Eom, I. Grinberg and A. M. Rappe, Stabilization of monodomain polarization in ultrathin PbTiO₃ films, Physical Review Letters 96, 127601 (2006)
S. E. Mason, I. Grinberg and A. M. Rappe, Adsorbate-adsorbate interactions and chemisorption at different coverages studied by accurate ab initio calculations, Journal of Physical Chemistry B 110, 3816 (2006)
J. E. Spanier, A. M. Kolpak, J. J. Urban, I. Grinberg, O. Y. Lian, W. S. Yun, A. M. Rappe and H. Park, Ferroelectric phase transition in individual single-crystalline BaTiO₃ nanowires, Nano Letters 6, 735 (2006).
J. W. Bennett, I. Grinberg and A. M. Rappe, Effect of symmetry lowering on the dielectric response of BaZrO₃, Physical Review B 73, 180102 (2006).
I. Grinberg and A. M. Rappe, Nonmonotonic T_c trends in Bi-based ferroelectric perovskite solid solutions, Physical Review Letters 98, 037603 (2007)
I. Grinberg, M. R. Suchomel, W. Dmowski, S. E. Mason, W. Hui, P. K. Davies and A. M. Rappe, Structure and polarization in the high T_c ferroelectric Bi(Zn,Ti)O₃-PbTiO₃ solid solutions, Physical Review Letters 98, 107601 (2007).
A. M. Kolpak, I. Grinberg and A. M. Rappe, Polarization effects on the surface chemistry of PbTiO₃-supported Pt films, Physical Review Letters 98, 166101 (2007).
I. Grinberg and A. M. Rappe, First principles calculations, crystal chemistry and properties of ferroelectric perovskites, Phase Transitions 80, 351 (2007).
Y.-H. Shin, I. Grinberg, I-W. Chen and A. M. Rappe, Nucleation and growth mechanism of ferroelectric domain wall motion, Nature 449, 881 (2007).
I. Grinberg, P. Juhas, P. K. Davies and A. M. Rappe, Relationship between local structure and relaxor behavior in perovskite oxides, Physical Review Letters 99, 267603 (2007).
S. E. Mason, I. Grinberg and A. M. Rappe, Orbital-specific analysis of CO chemisorption, Journal of Physical Chemistry C 122, 1963 (2008).
Y.-H. Shin, J.-Y. Son, B.-J. Lee, I. Grinberg and A. M. Rappe Order-disorder character of PbTiO₃, Journal of Physics–Condensed Matter 20, 015224 (2008).
J. W. Bennett, I. Grinberg and A. M. Rape, Nonmonotonic Composition Dependence of the Dielectric Response of Ba_1−xCa_xZrO₃, Chemistry of Materials 20, 5134 (2008).
J. W. Bennett, I. Grinberg and A. M. Rappe, New Highly Polar Semiconductor Ferroelectrics through d⁸ Cation-O Vacancy Substitution into PbTiO₃: A Theoretical Study, Journal of the American Chemical Society 130, 17409 (2008).
T. T. Qi, I. Grinberg and A. M. Rappe, First-principles investigation of the highly tetragonal ferroelectric material Bi(Zn_1/2Ti_1/2)O₃, Physical Review B 79, 094114 (2009).
J. W. Bennett, I. Grinberg and A. M. Rappe, Effect of substituting of S for O: The sulfide perovskite BaZrS3 investigated with density functional theory , Physical Review B 79, 235115 (2009).
I. Grinberg, Y.-H. Shin and A. M. Rappe, Molecular Dynamics Study of Dielectric Response in a Relaxor Ferroelectric, Physical Review Letters 103, 197601 (2009).
V. R. Aravind, A. N. Morozovska, S. Bhattacharyya, D. Lee, S. Jesse, I. Grinberg, Y. L. Li, S. Choudhury, P. Wu, K. Seal, A. M. Rappe, S. V. Svechnikov, E. R. Eliseev, S. R. Phillpot, L. Q. Chen, V. Gopalan and S. V. Kalinin, Correlated polarization switching in the proximity of a 180 degrees domain wall, Physical Review B 82, 024111 (2010).
T. T. Qi, I. Grinberg and A. M. Rappe, Correlations between tetragonality, polarization, and ionic displacement in PbTiO₃-derived ferroelectric perovskite solid solutions, Physical Review B 82, 134113 (2010).
J. W. Bennett, I. Grinberg, P. K. Davies and A. M. Rappe, Pb-free semiconduc- tor ferroelectrics: A theoretical study of Pd-substituted Ba(Ti_1-xCe_x)O₃ solid solutions, Physical Review B 82, 184106 (2010).
J. W. Bennett, I. Grinberg, P. K. Davies and A. M. Rappe Pb-free ferroelectrics investigated with density functional theory: SnAl_1/2Nb_1/2O₃ perovskites, Physical Review B 83, 144122 (2011).
T. T. Qi, I. Grinberg and A. M. Rappe, Band-gap engineering via local environment in complex oxides, Physical Review B 83, 224108 (2011).
D. M. Stein, I. Grinberg, A. M. Rape and P. K. Davies, Multiple dielectric transitions in the PbTiO₃-Bi(Zn_1/2Ti_1/2)O₃-Bi(Mg_1/2Ti_1/2)O₃ system, Journal of Applied Physics 110, 074110 (2011).
G. G. Gou, I. Grinberg, J. M. Rondinelli and A. M. Rappe, Lattice normal modes and electronic properties of the correlated metal LaNiO₃, Physical Review B 84, 144101 (2011).
T. T. Qi, M. T. Curnan, S. Kim, I. Grinberg and A. M. Rappe, First-principles study of band gap engineering via oxygen vacancy doping in perovskite ABB’O₃ solid solutions, Physical Review B 84, 245206 (2011).
M. A. Mendez-Polanco, I. Grinberg, A. M. Kolpak, C. Pynn, S. V. Levchenko and A. M. Rappe, Stabilization of highly polarized PbTiO₃ nanoscale capacitors due to in-plane symmetry breaking at the interface, Physical Review B 85, 214107 (2012).
S. Liu, I. Grinberg and A. M. Rappe, Development of a bond-valence based inter- atomic potential for BiFeO₃ for accurate molecular dynamics simulations, J. Phys.-Cond. Matt. 25, 102202 (2013).
H. Takenaka, I. Grinberg and A. M. Rape, Anisotropic Local Correlations and Dynamics in a Relaxor Ferroelectric, Physical Review Letters 110, 147602 (2013).
S. Liu, I. Grinberg, H. Takenaka and A. M. Rappe, Reinterpretation of the bond- valence model with bond-order formalism: An improved bond-valence-based interatomic potential for PbTiO₃, Physical Review B 88, 104102 (2013).
I. Grinberg, D. M. West, M. Torres, G. Y. Gou, D. M. Stein, L. Y. Wu, G. N. Chen, E. M. Gallo, A. R. Akbashev, P. K. Davies, J. E. Spanier and A. M. Rappe, Perovskite oxides for visible-light-absorbing ferroelectric and photovoltaic materials, Nature 503, 509–512 (2013).
S. Liu, I. Grinberg and A. M. Rappe, Exploration of the intrinsic inertial response of ferroelectric domain walls via molecular dynamics simulations, Applied Physics Letters 103, 232907 (2013).
J. Shi, I. Grinberg, X. Wang and A. M. Rappe, Atomic sublattice decomposition of piezoelectric response in tetragonal PbTiO₃, BaTiO₃ and KNbO₃, Physical Revew B 89, 094105 (2014).
F. G. Wang, I. Grinberg and A. M. Rappe, Band gap engineering strategy via polarization rotation in perovskite ferroelectrics, Applied Physics Letters 104, 152903 (2014).
J. A. Brehm, H. Takenaka, C. W. Lee, I. Grinberg, J. W. Bennett, M. R. Schoenberg and A. M. Rappe, Density functional theory study of hypothetical PbTiO₃-based oxysulfides, Physical Review B 89, 195202 (2014).
F. G. Wang, I. Grinberg and A. M. Rappe, Semiconducting ferroelectric photo- voltaics through Zn²⁺ doping into KNbO₃ and polarization rotation, Physical Review B 89, 235105 (2014).
L. Jiang, I. Grinberg, F. G. Wang, S. M. Young, P. K. Davies and A. M. Rappe, Semiconducting ferroelectric perovskites with intermediate bands via B-site Bi⁵⁺ doping, Physical Review B 90, 075153 (2014).
J. A. Brehm, J. W. Bennett, M. R. Schoenberg, I. Grinberg and A. M. Rappe, The structural diversity of ABS₃ compounds with d0 electronic configuration for the B-cation, Journal of Chemical Physics 140, 224703 (2014).
R. Xu, S. Liu, I. Grinberg, J. Karthik, A. R. Damodaran, A. M. Rappe and L. W. Martin, Ferroelectric polarization reversal via successive ferroelastic transitions, Nature Materials 14, 79 (2015).
F. Chen, J. Goodfellow, S. Liu, I. Grinberg, M. C. Hoffmann, A. R. Damodaran, Y. Zhu, P. Zalden, X. Zhang, I. Takeuchi, A. M. Rappe, L. W. Martin, H. Wen and A. M. Lindenberg, Ultra-fast Terahertz Gating of the Polarization and Giant Nonlinear Optical Response in BiFeO₃ Thin Films, Advanced Materials (accepted).
F. Wang, S. M. Young, F. Zheng, I. Grinberg and A. M. Rappe, Bulk photovoltaic effect enhancement via electrostatic control in layered ferroelectrics, Nature Communications (under review).

Last Updated Date : 19/04/2023

Prof. Ilya Grinberg

Patents