Ab Initio Calculation of Structural, Mechanical, and Electronic Properties of BaSnO3 and KCoF3 Perovskite Materials

Abstract

Ab initio calculation was carried out to investigate the Structural, Mechanical and Electronic Properties of BaSnO₃ and KCoF₃ Perovskite Materials using the Ultra Soft Pseudo Potential (USPP) from the Quantum Espresso (QE) software program. The Density Functional Theory (DFT) within the generalised gradient approximation (GGA) was used to optimize their crystal structure. The elastic constants, bulk modulus, shear modulus, and Young’s modulus were computed to analyze their mechanical stability and resistance to deformation; Poisson’s ratio was determined to elucidate the materials’ response to external stress. Calculations on their band structures and electronic density of state suggests that both materials are metallic.