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

作者：Sahnoun O^*; Bouhani Benziane H; Sahnoun M; Driz M; Daul C

来源：Computational Materials Science, 2013, 77: 316-321.

DOI：10.1016/j.commatsci.2013.04.053

• First-principles calculations
• Double-perovskite structure
• Electronic properties
• Thermodynamic properties

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 have used the Engel-Vosko GGA formalism, which optimizes the corresponding potential for band structure calculations. However, we have evaluated the ground state quantities such as lattice parameter, bulk modulus and its pressure derivative. Also, we have presented the results of the band structures and densities of states. These results were in favorable agreement with previous theoretical works and the existing experimental data. To complete the fundamental characteristics of these compounds we have analyzed the thermodynamic properties such as thermal expansion coefficient, heat capacities and other structural parameters in the whole pressure range from 0 to 20 GPa and temperature range from 0 to 1000 K.

• 出版日期2013-9