Showing cond-mat.mtrl-sciShow all
3 papers · 1 filter
cond-mat.mtrl-sci2026
A Unified Dielectric-Dependent Hybrid Functional for Accurate Band Gaps across Dimensions
Subrata Jana, Manoar Hossain, Arghya Ghosh +3
Predicting fundamental band gaps across material classes and dimensionalities remains a central challenge in electronic-structure theory. Here, we show that intrinsic dielectric sc…
cond-mat.mtrl-sci2025
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…
cond-mat.mtrl-sci2024
Accurate and efficient prediction of the band gaps and optical spectra of chalcopyrite semiconductors from a non-empirical range-separated dielectric-dependent hybrid: Comparison with many-body perturbation theory
Arghya Ghosh, Subrata Jana, Dimple Rani +3
The accurate prediction of electronic and optical properties in chalcopyrite semiconductors has been a persistent challenge for density functional theory (DFT) based approaches. Ad…