A comparative theoretical study on physical properties of synthesized AVO3 (A = Ba, Sr, Ca, Pb) perovskites

TL;DR

This study uses DFT calculations to analyze the mechanical, electronic, optical, and phonon properties of AVO3 perovskites, revealing their stability, bonding nature, and potential applications.

Contribution

It provides a comprehensive theoretical comparison of physical properties of BaVO3, SrVO3, CaVO3, and PbVO3 using first-principles calculations.

Findings

BaVO3 is dynamically stable; SrVO3, CaVO3, and PbVO3 are not.

PbVO3 shows potential as a thermal barrier coating material.

All compounds exhibit metallic behavior with mixed bonding characteristics.

Abstract

In this paper, we employ CASTEP based on DFT (density functional theory) calculations to investigate various physical properties of BaVO3, SrVO3, CaVO3 and PbVO3. The elastic constants, bulk modulus, Shear modulus, Young's modulus, Pugh's ratio, Poisson's ratio, Vickers hardness, universal anisotropy index and Peierls stress are calculated to rationalize the mechanical behavior of the aforementioned compounds. The study of electronic band structure and density of states (DOS) reveal the strong evidence of metallic behavior for all the perovskites. The analysis of bonding properties exhibits the existence of covalent, ionic and metallic bonds. The optical properties of AVO3 have been carried out and are discussed in this paper as well. The analysis of phonon property implies the dynamical stability of BaVO3 but not for SrVO3, CaVO3 and PbVO3. The values of Debye temperature and minimum thermal conductivity imply that only PbVO3 compound has potential to be used as TBC material.