Investigating structure, magneto-electronic, and thermoelectric properties of the new d(0) quaternary Heusler compounds RbCaCZ (Z = P, As, Sb) from first principle calculations - Université de Lille Accéder directement au contenu
Article Dans Une Revue Indian Journal of Pure and Applied Physics Année : 2020

Investigating structure, magneto-electronic, and thermoelectric properties of the new d(0) quaternary Heusler compounds RbCaCZ (Z = P, As, Sb) from first principle calculations

S. Gheriballah
  • Fonction : Auteur
B. Bouabdellah
  • Fonction : Auteur
A. Oughilas
  • Fonction : Auteur
M. A. Boukli
  • Fonction : Auteur
M. Rahmoune
  • Fonction : Auteur

Résumé

The ab initio calculations based on the density functional theory (DFT) using the self-consistent full potential linearized augmented plane wave (FPLAPW) method were performed to explore the electronic structures, magnetic and thermoelectric properties of quaternary alloys RbCaCZ (Z = P, As, Sb) with quaternary Heusler structure. Results showed that FM-Y3 is the most favorable atomic arrangement. All the compounds are found to be half-metallic ferromagnetic materials with an integer magnetic moment of 2.00 μB, which predominantly derives from the strong spin polarization of p channels of C hybridized with Z elements. The predicted minority (half-metallic) band gaps were found to be 1.86 (0.87), 1.72 (0.78), and 1.78 (0.71) eV for Z = P, As, and Sb, respectively. Thermoelectric properties of the RbCaCZ (Z = P, As, Sb) materials are additionally computed over an extensive variety of temperature and it is discovered that all compounds demonstrates higher figure of merit. The half-metallic structures of these compounds with large band gaps and adequate Seebeck coefficients mean that they are suitable for use in spintronic and thermoelectric device applications.

Dates et versions

hal-04438023 , version 1 (05-02-2024)

Identifiants

Citer

S. Gheriballah, B. Bouabdellah, A. Oughilas, M. A. Boukli, M. Rahmoune, et al.. Investigating structure, magneto-electronic, and thermoelectric properties of the new d(0) quaternary Heusler compounds RbCaCZ (Z = P, As, Sb) from first principle calculations. Indian Journal of Pure and Applied Physics, 2020, Indian Journal of Pure and Applied Physics, 58, pp.818-824. ⟨10.56042/ijpap.v58i11.32390⟩. ⟨hal-04438023⟩
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