Title
Stability of FeVO4-II under Pressure: A First-Principles Study
Author
PRICILA BETBIRAI ROMERO VAZQUEZ
SINHUE LOPEZ MORENO
Daniel Errandonea
Access level
Open Access
Alternative identifier
doi: https://doi.org/10.3390/cryst12121835
Subjects
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)
Summary or description
"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."
Publish date
2022
Publication type
Article
Publication version
Published Version
Information Resource
Format
application/pdf
Citation suggestion
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
Source repository
Repositorio IPICYT
Downloads
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