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
•University of Pennsylvania Ph.D. in Theoretical Physical Chemistry 2002
• Columbia University B. A. in Chemistry 1996
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!!
Grinberg, N. J. Ramer and A. M. Rappe, Transferable Relativistic Dirac-Slater Pseudopotentials, Physical Review B62, 2311 (2000).
Grinberg, N. J. Ramer and A. M. Rappe, Transferable Relativistic Dirac-Slater Pseudopotentials, Physical Review B62, 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, Nature419, 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 PbZr1−xTixO3 studied by DFT supercell calculations, Physical Review B69, 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(Sc2/3W1/3)O3-Pb(Ti/Zr)O3 relaxors, Physical Review B69, 214101 (2004).
I. Grinberg and A. M. Rappe, Silver solid solution piezoelectrics, Applied Physics Letters85, 1760 (2004).
I. Grinberg and A. M. Rappe, Local structure and macroscopic properties in PbMg1/3Nb2/3 O3-PbTiO3 and PbZn1/3Nb2/3O3-PbTiO3 solid solutions, Physical Review B70, 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 B71, 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 Physics98, 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 Letters96, 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 B110, 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 Letters6, 735 (2006).
J. W. Bennett, I. Grinberg and A. M. Rappe, Effect of symmetry lowering on the dielectric response of BaZrO3, Physical Review B73, 180102 (2006).
I. Grinberg and A. M. Rappe, Nonmonotonic Tc trends in Bi-based ferroelectric perovskite solid solutions, Physical Review Letters98, 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 Tc ferroelectric Bi(Zn,Ti)O3-PbTiO3 solid solutions, Physical Review Letters98, 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 Transitions80, 351 (2007). I
Y.-H. Shin, I. Grinberg, I-W. Chen and A. M. Rappe, Nucleation and growth mechanism of ferroelectric domain wall motion, Nature449, 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 Letters99, 267603 (2007).
S. E. Mason, I. Grinberg and A. M. Rappe, Orbital-specific analysis of CO chemisorption, Journal of Physical Chemistry C122, 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 Matter20, 015224 (2008).
J. W. Bennett, I. Grinberg and A. M. Rape, Nonmonotonic Composition Dependence of the Dielectric Response of Ba1−xCaxZrO3, Chemistry of Materials20, 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 Society130, 17409 (2008).
T. T. Qi, I. Grinberg and A. M. Rappe, First-principles investigation of the highly tetragonal ferroelectric material Bi(Zn1/2Ti1/2)O3, Physical Review B79, 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 B79, 235115 (2009).
I. Grinberg, Y.-H. Shin and A. M. Rappe, Molecular Dynamics Study of Dielectric Response in a Relaxor Ferroelectric, Physical Review Letters103, 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 B82, 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 B82, 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(Ti1-xCex)O3 solid solutions, Physical Review B82, 184106 (2010).
J. W. Bennett, I. Grinberg, P. K. Davies and A. M. Rappe Pb-free ferroelectrics investigated with density functional theory: SnAl1/2Nb1/2O3 perovskites, Physical Review B83, 144122 (2011).
T. T. Qi, I. Grinberg and A. M. Rappe, Band-gap engineering via local environment in complex oxides, Physical Review B83, 224108 (2011).
D. M. Stein, I. Grinberg, A. M. Rape and P. K. Davies, Multiple dielectric transitions in the PbTiO3-Bi(Zn1/2Ti1/2)O3-Bi(Mg1/2Ti1/2)O3 system, Journal of Applied Physics110, 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 B84, 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 B84, 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 B85, 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 Letters110, 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 B88, 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 Letters103, 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 B89, 094105 (2014).
F. G. Wang, I. Grinberg and A. M. Rappe, Band gap engineering strategy via polarization rotation in perovskite ferroelectrics, Applied Physics Letters104, 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 B89, 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 B89, 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 B90, 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 Physics140, 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 Materials14, 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).
Seminarion in Materials Chemistry, 2018-2019
General and Physical Chemistry Fall 2018-Spring 2019
Introduction to the Chemistry and Physical Properties of Functional Oxides, Spring 2018
Introduction to Quantum Mechanis Spring 2019
1) Andrew M. Rappe, Alexie M. Kolpak, Ilya Grinberg, “Tunable ferroelectric supported catalysts and method and uses thereof” USA Patent filed 2007, issued 2013.
2) Andrew M. Rappe, Peter K. Davies, Jonathan E. Spanier, Ilya Grinberg, Don Vincent West “Semiconductor ferroelectric compositions and their use in photovoltaic devices”, USA provisional patent 2012.
Haim Barak (Post-doc)
Atanu Samanta (post-doc)
Ignacio Borge Duran (PhD)
Suhas Yadav (PhD)
Pola Shriber (PhD, joint with Dr. Daniel Nessim)
Or Shafir (MSc)
Denial Aias (MSc)
Hodaya Bochko (MSc)
Looking for MSc and PhD students to join the group in working on computational simulations and design of new functional materials!!