Academic Biographical Information:

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.

Research Interests:

• Chemical control of physical properties structure-property relations in ferroelectric and piezoelectric oxides
• Design of new photovoltaic materials
• Development of atomistic potentials
• Multiscale modeling of dielectric response and domain dynamics in oxides.

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!!