Physical properties and electronic structure of chalcogenide perovskite BaZrS3 under pressure

Abstract

A theoretical comprehensive implementing of the structural, elastic, and electronic properties of chalcogenide perovskite BaZrS3 under pressures 0 and 20 GPa is performed by ab-initio calculations included within the density functional theory (DFT). The lattice constants of the BaZrS3 structure are well reproduced from our first-principles calculations, and in excellent agreement with experimental measurements. The electronic parameters indicate that the chalcogenide perovskite BaZrS3 compound has a direct band gap of 1.75 eV. Moreover, the values of mechanical parameters, such as the elastic constant, increased under applied pressure. From the quotient of bulk to shear modulus of B/G, it is found that ductility becomes stronger with the increasing pressure, indicating pressure can effectively improve the ductility of the orthorhombic BaZrS3.