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Stability of FeVO4-II under Pressure: A First-Principles Study
PRICILA BETBIRAI ROMERO VAZQUEZ
SINHUE LOPEZ MORENO
Daniel Errandonea
Acceso Abierto
Atribución-NoComercial-SinDerivadas
https://doi.org/10.3390/cryst12121835
FeVO4 under pressure
CrVO4-type structure
First-principles
Mechanical properties
Vibrational properties
Electronic properties
"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."
2022
Artículo
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
CRISTALOGRAFÍA
Versión publicada
publishedVersion - Versión publicada
Aparece en las colecciones: Publicaciones Científicas Nanociencias y Materiales

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