title: First-Principles Study of InVO4under Pressure: Phase Transitions from CrVO4- to AgMnO4-Type Structure.
abstract: First-principles calculations have been carried out to study the InVO4compound under pressure. In this work, total energy calculations were performed in order to analyze the structural behavior of the experimentally known polymorphs of InVO4: α-MnMoO4-type (I), CrVO4-type (III), and wolframite (V). In addition, in this paper we present our results about the stability of this compound beyond the pressures reached by experiments. We propose some new high-pressure phases on the basis of the study of 13 possible candidates. The quasi-harmonic approximation has been used to calculate the sequence of phase transitions at 300 K: CrVO4-type, III (the transition pressure is given in parentheses) → wolframite, V (4.4 GPa) → raspite, VI (28.1 GPa) → AgMnO4-type, VII (44 GPa). Equations of state and phonon frequencies as a function of pressure have been calculated for the studied phases. In order to determine the stability of each phase, we also report the phonon dispersion along the Brillouin zone and the phonon density of states for the most stable polymorphs. Finally, the electronic band structure for the low- and high-pressure phases for the studied polymorphs is presented as well as the pressure evolution of the band gap by using the HSE06 hybrid functional.
authors.affiliation: CONACYT-Centro de Investigación en Corrosión, Universidad Autónoma de Campeche , Av. Héroe de Nacozari 480, Campeche, Campeche 24029, México.
authors.forename: Sinhué
authors.initials: S
authors.lastname: López-Moreno
authors.affiliation: MALTA Consolider Team, Departamento de Física, Instituto de Materiales y Nanotecnología, and Malta Consolider Team, Universidad de La Laguna , La Laguna, 38205 Tenerife, Spain.
authors.forename: Plácida
authors.initials: P
authors.lastname: Rodríguez-Hernández
authors.affiliation: MALTA Consolider Team, Departamento de Física, Instituto de Materiales y Nanotecnología, and Malta Consolider Team, Universidad de La Laguna , La Laguna, 38205 Tenerife, Spain.
authors.forename: Alfonso
authors.initials: A
authors.lastname: Muñoz
authors.affiliation: MALTA Consolider Team, Departamento de Física Aplicada-ICMUV, Universitad de Valencia , Edificio de Investigación, c/Dr. Moliner 50, Burjassot, 46100 Valencia, Spain.
authors.forename: Daniel
authors.initials: D
authors.lastname: Errandonea