Prof. Ilya Grinberg
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
1) V. Shokhen, Y.Kostikov, I. Borge-Durán, Y. Gershinsky, I. Grinberg, G. D.Nessim, D. Zitoun, Scalable Silver Oxo-Sulfide Catalyst for Electrochemical Water Splitting, ACS Applied Energy Materials (in press).
2) A. Samanta and I Grinberg, Investigation of Si/3C-SiC interface properties using classical molecular dynamics, Journal of Applied Physics 124, 175110 (2018).
3) Z. Gu, S. Pandya, A. Samanta, S. Liu, G. Xiao, C. J. G. Meyers, A. R Damodaran, H. Barak, A. Dasgupta, S. Saremi, A.Polemi, L. Wu, A. A Podpirka, A. Will-Cole, C. J. Hawley, P. K Davies, R. A. York, I. Grinberg, L.W Martin, and J.E Spanier, Resonant domain-wall-enhanced tunable microwave ferroelectrics, Nature 560, 622-626 (2018)
4) H. Takenaka, I Grinberg, and A.M. Rappe,Seeing the forest and the trees, Nature Materials 17, 657 (2018).
5) S. Bublil, M. Fayena-Greenstein, M. Talyanker, N. Solomatin, M. Nadav Tsubery, T. Bendikov, T. R. Penki, J. Grinblat, I. Borge-Durán, I. Grinberg, Y. Ein-Eli, Y. Elias, P. Hartmann, and Doron Aurbach, Na-ion battery cathode materials prepared by electrochemical ion exchange from alumina-coated Li 1+ x Mn 0.54 Co 0.13 Ni 0.1+ y O 2, Journal of Materials Chemistry A 6, 14816 -14827 (2018)
6) C. B. Krishnamurth, O. Lori, L. Elbaz and I. Grinberg, First-Principles Investigation of the Formation of Pt Nanorafts on a Mo2C Support and Their Catalytic Activity for Oxygen Reduction Reaction, Journal of Physical Chemistry Letters 9, 2229-2234 (2018).
7) P. Shriber, A. Samanta, G. D. Nessim and I. Grinberg, First-Principles Investigation of Black Phosphorus Synthesis, Journal of Physical Chemistry Letters 9, 1759-1764 (2018).
8) H. Takenaka, I. Grinberg, S. Liu and A. M. Rappe, Slush-like polar structures in single-crystal relaxors}, Nature 546, 391–395 (2017).
9) S. Liu, I. Grinberg and A. M. Rappe, Intrinsic Ferroelectric Switching from first principles, Nature 534, 360–363 (2016).
All Refereed Publications
- I. Grinberg, N. J. Ramer and A. M. Rappe, Transferable Relativistic Dirac-Slater Pseudopotentials, Physical Review B 62, 2311 (2000).
- I. Grinberg, N. J. Ramer and A. M. Rappe, Quantitative Criteria for Transferable Pseu- dopotentials in Density Functional Theory,” Phys. Rev. B 63, 63, 201102(R) (2001).
- 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 PbZr1−xTixO3 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(Sc2/3W1/3)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 PbMg1/3Nb2/3 O3-PbTiO3 and PbZn1/3Nb2/3O3-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 Tc 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 Tc 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). I
- 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 Ba1−xCaxZrO3, 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(Zn1/2Ti1/2)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(Ti1-xCex)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: SnAl1/2Nb1/2O3 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(Zn1/2Ti1/2)O3-Bi(Mg1/2Ti1/2)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 (accepted).
- S. Liu, I. Grinberg and A. M. Rappe, Intrinsic Ferroelectric Switching from first principles, Nature 534, 360–363 (2016).
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
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!!
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!!