First-principles calculations of magnetism and half-metallic properties of CsYO2 (Y = V, Cr, Mn, Fe, Co, Ni) Heusler alloys

The electronic structures, magnetic properties and half-metallicity of Heusler alloys CsYO2 (Y = V, Cr, Mn, Fe, Co, Ni) have been studied by first principles calculations. The results show that the six compounds are more stable in AlCu2Mn-type compared to in CuHg2Ti-type, and also more stable in the ferromagnetic (FM) state than in the non-magnetic (NM) state. Therefore, the electronic structures, magnetic properties and half-metallic stability of the six compounds were calculated and analyzed in the AlCu2Mn-type in the ferromagnetic ground state. It has been found out that the six compounds exhibited half-metallicity. Meanwhile, Y atom is the region of half-metallicity and magnetic moments of CsYO2 (Y = V, Cr, Mn, Fe, Co, Ni). The magnetic moments of all the six compounds were integers and satisfy the Slater-Pauling rule. In the process of changing the lattice constants of the six compounds and tetragonal deformation, the half-metallic properties kept stable within wide ranges.