ListarDivisión de Nanociencias y Materiales por tema "First-principles"
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Stability of FeVO4-II under Pressure: A First-Principles Study
(MDPI, 2022)"In this work, we report first-principles calculations to study FeVO4 in the CrVO4-type (phase II) structure under pressure. Total-energy calculations were performed in order to analyze the structural parameters, the ...