Half-Metallic Characteristic in the New Full–Heusler SrYO2 (Y = Sc, Ti, V, and Cr)

详细

Half-metallic properties of SrYO₂ (Y = Sc, Ti, V, and Cr) full-Hensler compounds were studied using full-potential linearized augmented plane wave method based on density functional theory. The negative formation energies of SrYO₂ (Y = Sc, Ti, V, and Cr) alloys confirmed that they can be synthesized experimentally. Total energy calculations showed that AlCu₂Mn-type structure was the ground state structure in all compounds. In both structures, SrYO₂ (Y = Ti, V, and Cr) alloys were half-metallic ferrromagnets, while SrScO₂ was a non- magnetic metal. The origin of half-metallicity was verified for SrCrO₂. SrYO₂ (Y = Ti, V, and Cr) alloys in both structures were half-metals in a wide range of lattice constants indicating that they are quite robust against hydrostatic strains. The magnetization of SrYO₂ (Y = Ti, V, and Cr) alloys was mainly originated from the 3d electrons of Y (= Ti, V, and Cr) atoms and followed the Slater–Pauling rule: M_tot = Z_tot – 12. Generally, It is expected that SrYO₂ (Y = Ti, V, and Cr) alloys are promising and interesting candidates in the future spintronic field.