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Research area
Research area
Electronic and optical properties of metal nitrides using first principles methods
Our group mainly focuses on studying the properties of materials based on first-principles methods in the domain of density functional theory (DFT). It is a very powerful method to describe the ground-state properties of different materials. In my case, I have used DFT to calculate the electronic properties of transition metal nitrides (TMNs). The optical properties of the materials have been found using density functional perturbation theory (DFPT). For our work, we have generated the small nanocluster systems of TMNs using ab-initio molecular dynamics (AIMD) simulation.
Visualization of AIMD simulation
Visualization of AIMD simulation
animation.mp4Real-time simulation of TiN nanoclusters at T = 2000 K. Here, the blue-coloured atoms are for titanium, and the red-coloured atoms are for nitrogen.
Real-time simulation of TiN nanoclusters at T = 2000 K. Here, the blue-coloured atoms are for titanium, and the red-coloured atoms are for nitrogen.
Summary of the first publication
Summary of the first publication
Summary of the second publication
Summary of the second publication
Summary of the third publication
Summary of the third publication
About the group
About the group
The Computational Materials Science group of IASST is the only group in the institute doing research in theoretical condensed matter physics based on DFT calculations. Already, three members have received their doctorate degrees from our group. Presently, there are six active members in the group. The CMS group is led by Dr. Munima B. Sahariah (Click here). One can visit the group page on ResearchGate (Click here) and the Google site (Click here) to know more about recent publications and details.
Software packages
Software packages
Important readings on DFT, TDDFT and Plasmonics
Important readings on DFT, TDDFT and Plasmonics
Cottenier S. Density Functional Theory and the family of (L) APW-methods: a step-by-step introduction, Instituut voor Kern-en Stralingsfysica, KU Leuven, Belgium. 2002 Sep 18;4(0):41.
Sholl, David, and Janice A. Steckel. Density functional theory: a practical introduction. John Wiley & Sons, 2011.
Ullrich, Carsten A. Time-dependent density-functional theory: concepts and applications, OUP Oxford, 2011.
Maier, Stefan Alexander. Plasmonics: fundamentals and applications. Springer Science & Business Media, 2007.
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