Jawaharlal Nehru Centre for Advanced Scientific Research
Jakkur, Bangalore-560 064, India

Materials Theory Group

Computational Materials Theory:

From Electronic Motion to Macroscopic Properties of Materials

The central theme of research in my group is to determine properties of materials on the macroscopic and intermediate length and time scales through a non-empirical description of their chemistry and microscopic structure. It usually starts with computational solution of electronic motion treated within a quantum mechanical density functional theory and identifies the lowest energy degrees of freedom and their interactions. An effective (model) Hamiltonian is then derived by integrating out the rest of the degrees of freedom. This first-principles Hamiltonian is then used in large-scale simulations that yield properties of materials at different scales. Owing to continuing advances in computers and algorithms, it is now possible to characterize and design new materials, particularly at the nano-scale, based mostly on such simulations.

We use first-principles physical theories effectively in obtaining fundamental insights into microscopic mechanisms that govern macroscopic behavior of a wide range of materials and their technologically important properties. With a combination of symmetry principles and reasonably accurate quantum description of motion of electrons in a material, we identify the relevant microscopic degrees of freedom and develops a model to capture their interactions. Through computer simulation of such a model, we predict material-specific behavior that results from the multi-scale structure and associated processes in a material, be it a sensitive phenomenon like ferroelectricity or mechanical failure of super-alloys used in blades of a jet engine. Taking into account most realistic aspects of a material like its coupling with surroundings, defects and disorder, our theoretical research has involved strong scientific interactions and collaborations with experimental researchers in basic sciences, engineering and industries across the world, and particularly in India. It has resulted in understanding and interpretation of new observations in experiments and prediction of novel materials.


Areas of research

    • Ferroelectrics
    • Electronic Topological Transition
    • Nano-scale Materials
    • Mechanical Deformation of Materials
    • Multiferroics and Dilute Magnetic Semiconductors
    • Materials for Energy and Environment
    • Development of Formalism and Methods
    • Pnictide Superconductors