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

  • Sahnoun, Omar Laboratoire de Physique Quantique de la Matière et Modélisation Mathématique (LPQ3M), University of Mascara, Algeria - Department of Chemistry, University of Fribourg, Switzerland
  • Bouhani-Benziane, H. Laboratoire de Physique Quantique de la Matière et Modélisation Mathématique (LPQ3M), University of Mascara, Algeria
  • Sahnoun, Mohammed Laboratoire de Physique Quantique de la Matière et Modélisation Mathématique (LPQ3M), University of Mascara, Algeria
  • Driz, Mohamed Laboratoire de Sciences des Matériaux (LSM), University of Sidi Bel Abbes, Algeria
  • Daul, Claude Department of Chemistry, University of Fribourg, Switzerland
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    2013
Published in:
  • Computational Materials Science. - 2013, vol. 77, p. 316–321
First-principles calculations
Double-perovskite structure
Electronic properties
Thermodynamic properties
English 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.
Faculty
Faculté des sciences et de médecine
Department
Département de Chimie
Language
  • English
Classification
Chemistry
License
License undefined
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Persistent URL
https://folia.unifr.ch/unifr/documents/303175
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