Investigating structure, magneto-electronic, and thermoelectric properties of the new d0 quaternary Heusler compounds RbCaCZ (Z = P, As, Sb) from first principle calculations

Indian Journal of Pure & Applied Physics

article

S Gheriballah¹  B Bouabdellah¹  A Oughilas¹  M A Boukli¹  M Rahmoune¹  A Sayede² 

[1] Condensed Matter & Sustainable Development Laboratory ,(LMCDD), University of Sidi Bel-Abbes;UCCS, CNRS-UMR 8181, Université d'Artois, Faculté des Sciences Jean Perrin

关键词: Quaternary Heusler compounds;    Electronic structures;    Magnetic properties;    Half-Metals;    Thermoelectric properties;    Article;   

来源: National Institute of Science Communication and Information Resources

【 摘 要 】

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.

【 授权许可】

Unknown