First-Principles Study of the Physical Properties of CuV-=SUB=-2-=/SUB=-S-=SUB=-4-=/SUB=- under Pressure

نویسندگان

چکیده

The structural, electronic, mechanical, thermodynamic, and optical properties of CuV 2 S 4 have been studied under pressure (0-50 GPa) by employing first-principles computation depending on the density functional theory. optimized structural constraints are in good accord with experimental results. By different pressure, variation single crystal elastic constant C ij as well polycrystalline mechanical parameters evaluated discussed detail. increment increase guaranteed that turn ought to be more resilient shear distortion pressure. linear response moduli confirms hardness rises increasing Pugh's ratio ensured ductile nature . Band structure DOS calculations confirmed electrically conductive population analysis validates presence dominant covalent bonding. Optical properties, i.e., absorption, conductivity, reflectivity, loss function also explored These functions demonstrate compound exhibits high reflectivity low-energy range, which assures application this coating material. thermodynamic investigated discussed. Keywords: study, spinel-type , electronic thermal properties.

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ژورنال

عنوان ژورنال: Fizika tverdogo tela

سال: 2022

ISSN: ['0367-3294', '1726-7498']

DOI: https://doi.org/10.21883/pss.2022.08.54607.003