Abstract
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.
Funder
Programa de Investigadoras e Investigadores por México
Spanish Ministerio de Ciencia e Investigación
MALTA Consolider Team research network
Generalitat Valenciana
Subject
Inorganic Chemistry,Condensed Matter Physics,General Materials Science,General Chemical Engineering
Cited by
5 articles.
订阅此论文施引文献
订阅此论文施引文献,注册后可以免费订阅5篇论文的施引文献,订阅后可以查看论文全部施引文献