First-principles study of InVO4 under pressure: phase transitions from CrVO4- to AgMnO4-type structure Sinhu´eL´opez-Moreno1,∗,y Pl´acidaRodr´ıguez-Hern´andez3,z Alfonso Mu~noz3,z and Daniel Errandonea2{ y1CONACYT - Centro de Investigaci´onen Corrosi´on,Universidad Aut´onomade Campeche, Av. H´eroe de Nacozari 480, Campeche, Campeche 24029, M´exico z3MALTA Consolider Team, Departamento de F´ısica, Instituto de Materiales y Nanotecnolog´ıa,and Malta Consolider Team, Universidad de La Laguna, La Laguna 38205, Tenerife {2MALTA Consolider Team, Departamento de F´ısica Aplicada-ICMUV, Universitad de Valencia, Edificio de Investigaci´on,c/Dr. Moliner 50, Burjassot, 46100 Valencia, Spain E-mail:
[email protected] arXiv:1706.02987v1 [cond-mat.mtrl-sci] 9 Jun 2017 1 Abstract First-principles calculations have been done to study the InVO4 compound 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 the wolframite (V). Besides, 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 based in the study of 13 possible candidates. The quasiharmonic approximation has been used to calculate the sequence of phase transitions at 300 K: CrVO4-type, III (in parentheses the transition pressure) ! wolframite, V (4.4 GPa) ! raspite, VI (28.1 GPa) ! AgMnO4-type, VII (44 GPa). Equations of state and phonon frequencies as 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.