Exploring the Physical, Electrical and Optical Properties of Cs2LiInBr6 Perovskite: An Extensive study Utilizing DFT Based GGA-PBE and HSE06 Functionals

KK Mishra - Brazilian Journal of Physics, 2025 - Springer
We performed a thorough investigation of the structural, mechanical, electrical, and optical
characteristics of the lead-free perovskite Cs 2 LiInBr 6 by employing the Density Functional …

First-principles investigation of Ra doping effects on structural, electronic, and optical properties of BaTiO3 perovskite for solar cell applications

S Chahar, KK Mishra, R Sharma - Journal of Physics …, 2025 - iopscience.iop.org
This study investigates the properties of radium-doped barium titanate (BaTiO3). Using the
generalized gradient approximation (GGA) based on the Perdew-Burke-Ernzerhof (PBE) …

Structural, Mechanical, Thermoelectric, and Magnetic Properties of Cofemnx (X= Sb, in) Quaternary Heusler Alloys Using Ab Initio Method

SA PC, MR Varma, KN Unni - Available at SSRN 5105977 - papers.ssrn.com
The quaternary heusler alloys CoFeMnX (X= Sb, In) have become attractive options
because of their potential uses in thermoelectric devices, spintronics, and magnetic storage …