Investigation of Magnetic and Thermoelectric Properties of New d0 Full-Heusler Alloys

Abstract

Abstract: The structural, optoelectronic, magnetic, and thermoelectric properties of CsYO₂ (Y = Li, Na and K) full-Heusler alloys have been investigated using density functional theory (DFT). All three alloys were found to be stable in the ferromagnetic state with the AlCu₂Mn-type structure. The band structure plots showed a gap in the spin-up channel, whereas the spin-down channel exhibited an overlap between the Fermi level and the valence band, indicating half-metallic behavior. The PDOS revealed that oxygen is the primary contributor to the total magnetic moment, which was found to have an integer value. The compounds obey the Slater-Pauling rule, expressed as M_t = Z – 12, where Z represents the number of valence electrons (Z = 14), resulting in a total magnetic moment of 2.0 µB for CsLiO_2, CsNaO_2, and CsKO₂ compounds. The optical and thermoelectric properties were also investigated and analyzed.

Keywords: Heusler alloys, DFT calculations, Electronic properties, Magnetic properties.