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Title: Investigating structure, magneto-electronic, and thermoelectric properties of the new d0 quaternary Heusler compounds RbCaCZ (Z = P, As, Sb) from first principle calculations
Authors: Gheriballah, S
Bouabdellah, B
Oughilas, A
Boukli, M A
Rahmoune, M
Sayede, A
Keywords: Quaternary Heusler compounds;Electronic structures;Magnetic properties;Half-Metals;Thermoelectric properties
Issue Date: Nov-2020
Publisher: NISCAIR-CSIR, India
Abstract: 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.
Page(s): 818-824
ISSN: 0975-0959 (Online); 0301-1208 (Print)
Appears in Collections:IJPAP Vol.58(11) [November 2020]

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