Structural, electronic, elastic, and optical properties of chalcogenide perovskite SrZrS3 under ambient and high-pressure conditions

• DOI: 10.15251/cl.2023.208.619
• Publication Date: 2023-09-22T14:07:49Z
• Authors: M. L. Han; Y. Hu
• Keywords: Hydrostatic pressure; Molar absorptivity; Lattice constant

Hydrostatic pressure is an effective tool that can give rise to novel crystal structures and physical properties. In this paper, we perform the first-principles calculation based on density-functional theory (DFT) study structural, electronic, elastic, optical properties of chalcogenide perovskite SrZrS3 under pressure. The results indicated both lattice constant cell volume decrease with increase pressure, which are matched well available previous values. obtained elastic constants reveal mechanically stable between 0 15 GPa. Additionally, main features valence conduction bands have been analyzed from total partial density states. complex dielectric function, refractive index, absorption coefficient, reflectivity, extinction coefficient also calculated analyzed. According our work, found undergo a red shift increasing