@Article{CL.2023.208.619,
AUTHOR = {M. L. Han, Y. Hu},
TITLE = {Structural, electronic, elastic, and optical properties of chalcogenide perovskite SrZrS<sub>3</sub> under ambient and high-pressure conditions},
JOURNAL = {Chalcogenide Letters},
VOLUME = {20},
YEAR = {2023},
NUMBER = {8},
PAGES = {619--628},
URL = {http://www.techscience.com/CL/v20n8/65251},
ISSN = {1584-8663},
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 SrZrS<sub>3</sub> 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 
SrZrS<sub>3</sub> 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 SrZrS<sub>3</sub> undergo a red shift with increasing pressure. },
DOI = {10.15251/CL.2023.208.619}
}