Research Interest

Materials Designing

Global energy demand is constantly rising with a growing world population and heavy industrialisation. Creating a sustainable green energy system is one of the most crucial challenges modern humans face, which will not only fulfil the future energy demand but also preserve our environment.

 Electrolysis and Magnetocalorie are essential methods for clean energy, paving the path of future green technologies. We search for suitable materials for these methods.

The picture on the left shows the selection of Trichalcogens (MAX_3) that are suitable as a good catalyst for hydrogen evolution reaction and their reaction coordinates. While Pt is a gold standard for this reaction, being very costly, there is an industrial demand for alternative catalysts. 

This work is published in JPCM.

Disordered Systems

DFT calculations are dominated by Bloch's theorem, that is perfect crystals. In reality, perfect lattice does not exists. It contains defects like (among others) impurities or vaccencies, known as solid defects or chemical disorder.

These defects and properties of alloys can be best studied using Green's Function based formalism, like KKR-CPA and ASR. 

We have done extensive work on these formalisms, both on applications and developments. Please check the file in the  attached for an simple introduction to Disorder system and how to deal with it. For our work on Disordered systems, check my publications.