Hubbard's parameter influence on Ba_(2)GdReO_(6) properties, a promising ferromagnetic double Pérovskite oxide for thermoelectric applications (11 pages)

• Y.Bouchentouf Idriss ^[1] ; B. Bouadjemi ^[2] ; M. Matougui ^[2] ; M. Houari ^[2] ; T. Lantri ^[2] ; S. Haid ^[2] ; S. Bentata ^[1]
  1. [1] Mustapha Stambouli University of Mascara , Algeria
  2. [2] Abdelhamid Ibn Badis University, Mostaganem, Algeria
• Localización: Revista Mexicana de Física, ISSN-e 0035-001X, Vol. 69, Nº. 5, 2023
• Idioma: inglés
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• Resumen

  • In this paper, an exhaustive investigation was carried out on the compound double Perovskite Ba_(2)GdReO_(6) including its structural, electronic, magnetic and thermoelectric properties. This study is based on the density functional theory and more explicitly on the full potential linearized augmented plane wave (FP-LAPW), in the context of different approximations as exchange and correlation potential such as: The generalized gradient approximation (GGA) and its corollary the Becke - Johnson approach modified by Trans-Blaha (TB-mBJ) for a better approximation of the gap, and the GGA + U approach (where U is the Hubbard correction term). After an analysis of the results obtained, it turns out that the double perovskite material Ba_(2)GdReO_(6) is a ferromagnetic material and has a half-metallic character, moreover, this compound has an integral magnetic moment of 9 μB, which is in accordance with the rule of Slater-Pauling. From the study of the thermoelectric properties consisting in plotting curves of different parameters such as: the Seebeck coefficient, electrical conductivity per relaxation time σ/τ, the electronic thermal conductivity per relaxation time ke/τ and the merit factor as a function of temperature, based on the GGA+U approximation, which is most suitable for the study of this compound, it emerges that the double Perovskite Ba_(2)GdReO_(6) presents thermoelectric performances in medium to high temperature ranges, in view of the high values of the Seebeck coefficient and those of the electrical conductivity as well as a value close to unity for the merit factor, therefore, this compound can be used for thermoelectric applications in this range of temperatures (medium to high).