Research area: Computational Condensed Matter Physics, Computational Materials Science, Materials Chemistry

Dr. Dholabhai's expertise is in the application of atomistic simulation methods such as density functional theory and molecular dynamics, and the development of kinetic Monte Carlo methods to study and design diverse materials. His research focuses on integrating fundamental physics, materials science, and chemistry in conjunction with state-of-the-art computational tools to investigate materials for wide range of applications. He leverages fundamentally different, yet complementary atomistic simulation methods to elucidate the underlying mechanisms that control the properties of materials, and lead to nanoscale materials design. His recent work entails the study of basic structure-property relationships at heterointerfaces, grain boundaries, surfaces, and solids of complex ceramic oxides, which have important applications in next-generation energy technologies such as fuel cells, batteries, catalysis, nuclear materials, etc. A vital aspect of his work is to comprehend the thermodynamics and kinetics of defects, and their interaction with structural anomalies.