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The effect of pressure on the structural and electronic properties of yttrium orthovanadate YVO4 compound: total-energy calculations

Type of publication Peer-reviewed
Publikationsform Original article (peer-reviewed)
Author Messekine Souad, Sahnoun Mohammed, Driz Mohamed, Daul Claude,
Project Computational Chemistry: Methods and Applications to Systems containing d- and f-elements
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Original article (peer-reviewed)

Journal Z. Kristallogr.
Volume (Issue) Z. Kristallogr. 225 (2010) 514–519
Page(s) 514 - 519
Title of proceedings Z. Kristallogr.
DOI 10.1524/zkri.2010.1319

Abstract

We have investigated the structural properties and electronic properties of the zircon-type and the schee- lite-type YVO4 using first-principles method and by con- sidering Engel-Vosko exchange correlation energy func- tional. The calculated lattice parameters and the atomic positions of the zircon-type YVO4 are in good agreement with the experiment. We also found from this study that YVO4 is stable in the zircon-type, and the calculated phase transition pressure from the zircon-type structure to the scheelite-type structure is about 5.92 GPa, which com- pares well with the experimental value of 7.5 GPa. From the density of states and band structures, the linearized augmented plane wave (LAPW) calculations indicate that the minimum band gap of YVO4 is located at the 􏰂 point at the center of the Brillouin zone, for both phases. The calculated band gaps are 3.2 eV and 2.8 eV for the zircon- type phase and the scheelite-type phase, respectively.
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