58 citations · 229 across the 32 of their papers we have counts for
5 papers · 1 filter
Electric-Field and Doping-Induced Non collinear Magnetic Interactions in Monolayer TiSi
Dimple Rani, Gayatri Panda, Subrata Jana +1
Two-dimensional (2D) silicides are an emerging class of materials whose magnetic and relativistic properties remain largely unexplored. Using first-principles calculations, we inve…
Anomalous Power Factor Enhancement and Local Structural Transition in Ni-Doped TiCoSb
Suman Mahakal, Pallabi Sardar, Diptasikha Das +6
We report a significant enhancement (~269%) in the power factor (PF) and a local structural transition in Ni-doped TiCoSb samples (TiCo_{1-x}Ni_xSb, (x= 0.0, 0.01, 0.02, 0.03, 0.04…
Advancing excited-state properties of two-dimensional materials using a dielectric-dependent hybrid functional
Arghya Ghosh, Subrata Jana, Manoar Hossain +3
Predicting accurate band gaps and optical properties of lower-dimensional materials, including two-dimensional van der Waals (vdW) materials and their heterostructures, remains a c…
Simplified, Physically Motivated, and Broadly Applicable Range-Separation Tuning
Aditi Singh, Subrata Jana, Lucian A. Constantin +3
Range-separated hybrid functionals (RSH) with ``ionization energy'' and/or ``optimal tuning'' of the screening parameter have proven to be among the most practical and accurate app…
Meta-GGA dielectric-dependent and range-separated screened hybrid functional for reliable prediction of material properties
Subrata Jana, Abhishek Bhattacharjee, Suman Mahakal +2
We propose a range-separated hybrid exchange-correlation functional to calculate solid-state material properties. The functional mixes Hartree-Fock exchange with the semilocal exch…