Current Research

1. Computational Condensed Matter Physics
2. Electronic structure
3. Density Functional Theory
4. Computational Nanomagnetism
5. Material Informatics
6. Big data Technologies

Recent Publications

1. Pivotal Role of Intersite Hubbard Interactions in Fe-Doped alpha-MnO2. Ruchika Mahajan, Arti Kashyap, Iurii TimrovJ. Phys. Chem. C 126, 14353, 2022.
2. Importance of intersite Hubbard interactions in beta-MnO2: A first-principles DFT+U+V study : Ruchika Mahajan, Iurii Timrov, Nicola Marzari, and Arti Kashyap Phy. Rev. Materials 5, 104402 (2021).
3. Heterostructures of ?-Fe 2 O 3 and alpha-Fe 2 O 3: insights from density functional theory, I Ahamed, N Seriani, R Gebauer, and A Kashyap RSC Advances ,vol. 10,.46 pp. 27474-27480, 2020.
4. Born effective charges and electric polarization in bulk ?-Fe2O3: An ab-initio approach,I Ahamed, R Skomski, and A Kashyap Chemical Physics , p.110789, 2020.
5. Theory of Mn-Based High-Magnetization Alloys A Kashyap, R Pathak, DJ Sellmyer, R Skomski IEEE Transactions on Magnetics, vol.54 (11), pp 1-6, 2018.