Open Access

ARTICLE

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

M. L. Han^*, Y. Hu

Shaanxi College of Communications Technology, Shaanxi, 710018, China

* Corresponding Author:

Chalcogenide Letters 2023, 20(8), 619-628. https://doi.org/10.15251/CL.2023.208.619

Received 23 March 2023; Accepted 31 August 2023;

Abstract

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) to study the structural, electronic, elastic, and optical properties of chalcogenide perovskite SrZrS₃ under pressure. The results indicated that both the lattice constant and cell volume decrease with the increase of pressure, which are matched well with available previous values. The obtained elastic constants reveal the SrZrS₃ is mechanically stable between 0 and 15 GPa. Additionally, the main features of the valence and conduction bands have been analyzed from the total and partial density of states. The complex dielectric function, refractive index, absorption coefficient, reflectivity, and the extinction coefficient are also calculated and analyzed. According to our work, we found that the optical properties of SrZrS₃ undergo a red shift with increasing pressure.

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Keywords

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