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cond-mat.mtrl-sci2025
Electronic structure, excitonic optical response, and defect stability of RbTlCl3 from first-principles
Siddharth, Vinod Kumar Solet, Sudhir K. Pandey
We present a many-body ab initio study of the electronic structure, optical properties, excitonic effects, and defect stability of RbTlCl3. Density functional theory and many-body…
cond-mat.mtrl-sci2025
Significant first-principles electron-phonon coupling effects in the LiZnAs and ScAgC half-Heusler thermoelectrics
Vinod Kumar Solet, Sudhir K. Pandey
The half-Heusler (hH) compounds are currently considered promising thermoelectric (TE) materials due to their favorable thermopower and electrical conductivity. Accurate estimates…
cond-mat.mtrl-sci2025★ 4 cited
Band gap renormalization, carrier mobility, and transport in MgSi and CaSi: \textit{Ab initio} scattering and Boltzmann transport equation study
Vinod Kumar Solet, Sudhir K. Pandey
We perform first-principles electron-phonon interaction (EPI) calculations based on many-body perturbation theory to study the temperature-dependent band-gap and charge-carrier tra…