@Article{CL.2024.214.293,
AUTHOR = {S. Y. Chen, W. Wang},
TITLE = {Structural, elastic, mechanical, and electronic properties of  chalcogenide perovskite SnZrS<sub>3</sub> under pressure},
JOURNAL = {Chalcogenide Letters},
VOLUME = {21},
YEAR = {2024},
NUMBER = {4},
PAGES = {293--304},
URL = {http://www.techscience.com/CL/v21n4/65040},
ISSN = {1584-8663},
ABSTRACT = {In this paper, we have presented the structural, elastic, mechanical, and electronic 
properties of the transition metal chalcogenide perovskite SnZrS<sub>3</sub> under different pressures 
by using first-principles method. Our calculated lattice parameters at ambient pressure are 
in good agreement with the experimental and previous theoretical results. The elastic 
constants were evaluated numerically for orthorhombic SnZrS<sub>3</sub> using the strain-stress 
approach. Orthorhombic SnZrS<sub>3</sub> shows a strong anisotropic behavior of the elastic and 
structural properties. According to the calculations of the electronic properties, we find the 
states near the valence band top are derived from S 3p, Zr 4d, Sn 5p, and Sn 5s orbitals, 
and the lowest conduction band is composed of Zr 4d, S 3p, and Sn 5p orbitals. As the 
pressure increases, the conduction and valence band shift to lower and higher energies, 
respectively. These results indicated that lattice constants and band gap decrease with the 
increase of pressure. },
DOI = {10.15251/CL.2024.214.293}
}