Investigations on pressure dependent physical properties of cubic AMoO3 (A = Ca, Sr) perovskites: A DFT calculation

Abstract

Abstract A comprehensive theoretical investigation on pressure-dependent physical properties of AMoO3 (A = Ca, Sr) perovskites is accomplished in this paper by employing density functional theory calculations. Lattice parameters under pressure have been calculated, and all have resemblance with the available experimental and theoretical data. The detailed mechanical properties are discussed here. There is a clear indication of the pressure effect on the band structure. Total density of states in the vicinity of the Fermi level comes from Mo-4d and O-2p states indicating the bonding between Mo and O. Charge density and bond overlap population reveal the ionic and covalent nature of Mo-O bonding respectively. The optical properties of AMoO3, also discussed for the first time, show some interesting results.