First-Principles Study on Polymorphs of AgVO3: Assessing to Structural Stabilities and Pressure-Induced Transitions
作者： Armando Beltrán , Lourdes Gracia , Juan Andrés , Elson Longo
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摘要: In this paper, we present a comprehensive theoretical study, based on density-functional theory calculations, and which focuses the structural electronic properties of silver vanadium oxide (AgVO3) in monoclinic [Cm (β-AgVO3), C2/c (α-AgVO3), Cc], orthorhombic (Amm2), cubic (Pm3m) phases from 0–30 GPa. The properties, stability different phases, pressure-induced solid–solid phase transitions AgVO3 have been previously studied. effects pressure band structures, energy–gap values, density states, vibrational frequencies are also Numerical analytical calculations conducted to obtain lattice parameters, bulk modulus K their derivative K′, energy-volume equations state. influence parametrizations exchange-correlation functional (B3LYP, HSE06, PBE) investigated is analyzed, results compared available experimental data. ...
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