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

Messekine, Souad ; Sahnoun, Mohammed ; Driz, Mohamed ; Daul, Claude

In: Zeitschrift für Kristallographie, 2010, vol. 225, no. 11, p. 514-519

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    Titre
    • The effect of pressure on the structural and electronic properties of yttrium orthovanadate YVO4 compound: total-energy calculations
    Auteur
    • Messekine, Souad. Université de Mascara, LPQ3M, Mascara, Algerien
    • Sahnoun, Mohammed. E-mail: sahnoun_cum@yahoo.fr
    • Driz, Mohamed. Université de Sidi-bel-Abbes, Applied Materials Laboratory, 22000, Algerien
    • Daul, Claude. Université de Fribourg, Départment de Chimie, Fribourg, Schweiz
    Type de document
    • Postprint
    Langue
    • Anglais
    Publié dans
    • Zeitschrift für Kristallographie, 2010, vol. 225, no. 11, p. 514-519. Oldenbourg Wissenschaftsverlag GmbH
    Autre version électronique
    Identifiant OAI-PMH
    • oai:doc.rero.ch:297592
    Summary
    We have investigated the structural properties and electronic properties of the zircon-type and the scheelite-type YVO4 using first-principles method and by considering Engel-Vosko exchange correlation energy functional. 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 compares 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 Γ 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