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Université de Fribourg

Ab initio study of structural, electronic and thermodynamic properties of tungstate double perovskites Ba₂MWO₆ (M = Mg, Ni, Zn)

Sahnoun, Omar ; Bouhani-Benziane, H. ; Sahnoun, Mohammed ; Driz, Mohamed ; Daul, Claude A.

In: Computational Materials Science, 2013, vol. 77, p. 316–321

The structural and electronic properties of the double perovskite Ba₂MWO₆ with M = Mg, Ni, Zn have been studied using the full-potential linearized augmented plane wave (FP-LAPW) method by employing both the local density approximation (LDA) and the generalized gradient approximation (GGA), which are based on exchange–correlation energy optimization to calculate the total energy. Also we...