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• W4297383451 startingPage "570" @default.
• W4297383451 abstract "A theoretical examination of the structural, elastic, electronic and optical properties of the chalcogenide perovskite BaZrS 3 under pressures of 0 and 20 GPa was performed using density functional theory ab initio calculations. The lattice constants of the BaZrS 3 structure are well reproduced from our first-principles calculations and are in excellent agreement with experimental measurements. Moreover, the values of mechanical parameters, such as the elastic constant, increased under applied pressure. The electronic parameters indicate that the chalcogenide perovskite BaZrS 3 has a direct band gap of 1.75 eV. To understand the optical response, the real and imaginary parts of the dielectric function of BaZrS 3 have been studied, as well as the absorption coefficient, reflectivity and extinction coefficient. The induced pressure is found to enhance the optical parameters in the different energy regions. Our calculations predict that the studied chalcogenide perovskite BaZrS 3 could be a candidate in photovoltaic, optoelectronic and mechanical applications." @default.
• W4297383451 created "2022-09-28" @default.
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• W4297383451 date "2022-09-27" @default.
• W4297383451 modified "2023-09-30" @default.
• W4297383451 title "<i>Ab initio</i> calculation of mechanical, electronic and optical characteristics of chalcogenide perovskite BaZrS₃ at high pressures" @default.
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• W4297383451 doi "https://doi.org/10.1107/s2053229622009147" @default.
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