Título
Stability of FeVO4-II under Pressure: A First-Principles Study
Autor
PRICILA BETBIRAI ROMERO VAZQUEZ
SINHUE LOPEZ MORENO
Daniel Errandonea
Nivel de Acceso
Acceso Abierto
Identificador alterno
doi: https://doi.org/10.3390/cryst12121835
Materias
FeVO4 under pressure - (AUTOR) CrVO4-type structure - (AUTOR) First-principles - (AUTOR) Mechanical properties - (AUTOR) Vibrational properties - (AUTOR) Electronic properties - (AUTOR) CIENCIAS FÍSICO MATEMÁTICAS Y CIENCIAS DE LA TIERRA - (CTI) FÍSICA - (CTI) FÍSICA DEL ESTADO SÓLIDO - (CTI) CRISTALOGRAFÍA - (CTI) CRISTALOGRAFÍA - (CTI)
Resumen o descripción
"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 electronic, elastic, mechanical, and vibrational properties of FeVO4-II up to 9.6 GPa for the first time. We found a good agreement in the structural parameters with the experimental results available in the literature. The electronic structure analysis was complemented with results obtained from the Laplacian of the charge density at the bond critical points within the Quantum Theory of Atoms in Molecules methodology. Our findings from the elastic, mechanic, and vibrational properties were correlated to determine the elastic and dynamic stability of FeVO4-II under pressure. Calculations suggest that beyond the maximum pressure covered by our study, this phase could undergo a phase transition to a wolframite-type structure, such as in CrVO4 and InVO4."
Fecha de publicación
2022
Tipo de publicación
Artículo
Versión de la publicación
Versión publicada
Recurso de información
Formato
application/pdf
Sugerencia de citación
Romero-Vázquez, P.B.; López-Moreno, S.; Errandonea, D. Stability of FeVO4-II under Pressure: A First-Principles Study. Crystals 2022, 12, 1835. https://doi.org/10.3390/cryst12121835
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Repositorio IPICYT
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