Research

I primarily work in the area called 'Computational Materials Science' where people study materials using the computer simulations with a goal to design better functional materials. I have an expertise in the electronic structure calculations using the Density functional theory (DFT), which is the workhorse technique in computational materials science.

Although DFT has proven successes in describing and predicting the ground state properties of materials, the excited state properties of material system, such as the band gap, are poorly described by DFT and the exchange-correlation approximations used are inadequate. To compute the excited states one needs to go beyond DFT approaches and one of the methods is - the state of the art GW approximation to solve the quasiparticle equation. My PhD thesis deals with application of the GW approximation to evaluate the electronic structure of technologically important class of materials known as transparent conducting oxides (TCOs).

Besides TCOs, I have also studied materials for hydrogen storage. These involve microporus metal organic frameworks (MOFs) which can store Hydrogen molecules. We have designed and proposed different organo-metallic linkers that can be used to construct MOFs with high efficiencey.  This research was sponsored by  Motorola Research lab, Bangalore.

At Oak Ridge National Lab, I am involved in the study of phase stability of complex oxides, multiferroic oxides and layered oxides that are used as cathodes in the Li-ion battery.


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