4 papers
MXene with Janus Structure at Transition metal site -A route to Emergent Properties
Rajdeep Biswas, Tanusri Saha Dasgupta
Motivated by the discovery of bimetallic MXene compounds with Janus metal sites, we investigate Janus MXenes TiM"CO2, where M" = Mo, W. Our computational analysis reveals that brok…
Role of topotactic hydrogen in Superconductivity of Infinite-layer Nickelate NdNiO: A first-principles and variational Monte Carlo study
Manoj Gupta, Arun Kumar Maurya, Amal Medhi +1
Employing combination of first-principles calculations, low-energy model construction, and variational Monte Carlo solution of the ab-initio derived Hubbard model, we study the eff…
Unusual Valence of Ru and Prediction of Magnetism, Anomalous Hall Conductivity in a Newly Synthesized Double Perovskite Compound Ca_2CoRuO_6
Koushik Pradhan, Soumya Ghorai, Prabuddha Sanyal +4
With a goal to expand on the family of double perovskite compounds, hosting 3d transition metal and 4d or 5d transition metal, two new ordered double perovskite compounds, CaFe…
Ab-initio Insights on the Fermiology of Transition metals in Honeycomb lattice : Hierarchy of hopping pathways and spin-orbit coupling
Manoj Gupta, Basudeb Mondal, Subhro Bhattacharjee +1
Motivated by the intriguing suggestion of realizing SU(8) Dirac semi-metal with electrons on a honeycomb lattice, we provide a systematic study of the interplay of various…