160 citations · 559 across the 23 of their papers we have counts for
22 papers
Integrating Density Functional Theory with Deep Neural Networks for Accurate Voltage Prediction in Alkali-Metal-Ion Battery Materials
Sk Mujaffar Hossain, Namitha Anna Koshi, Seung-Cheol Lee +2
Accurate prediction of the voltage of battery materials plays a pivotal role in the advancement of energy storage technologies and the rational design of high-performance cathode m…
Ab-initio Study of Electronic and Lattice Dynamical Properties of monolayer ZnO under Strain
Saumen Chaudhuri, A. K. Das, G. P. Das +1
First-principles density functional theory based calculations have been performed to investigate the strain-induced modifications in the electronic and vibrational properties of mo…
Large circular photogalvanic effect in the noncentrosymmetric magnetic Weyl semimetal CeAlSi
Abhirup Roy Karmakar, A. Taraphder, G. P. Das
The recent discovery of the Weyl semimetal CeAlSi with simultaneous breaking of inversion and time-reversal symmetries has opened up new avenues for research into the interaction b…
Giant anomalous thermal Hall effect in tilted type-I magnetic Weyl semimetal CoSnS
Abhirup Roy Karmakar, S. Nandy, A. Taraphder +1
The recent discovery of magnetic Weyl semimetal Co3Sn2S2 opens up new avenues for research into the interactions between topological orders, magnetism, and electronic correlations.…
Chemical bonding in large systems using projected population analysis from real-space density functional theory calculations
Kartick Ramakrishnan, Sai Krishna Kishore Nori, Seung-Cheol Lee +3
We present an efficient and scalable computational approach for conducting projected population analysis from real-space finite-element (FE) based Kohn-Sham density functional theo…
Strain Driven Anomalous Anisotropic Enhancement in the Thermoelectric Performance of monolayer MoS
Saumen Chaudhuri, Amrita Bhattacharya, A. K. Das +2
First principles density functional theory based calculations have been performed to investigate the strain and temperature induced tunability of the thermoelectric properties of m…