The effect of spin-orbit coupling on the electronic structures and half-metallicity of Heusler compounds: V_2ReZ (Z=Al, Ga, In)

摘要

We have studied the influence of spin-orbit coupling (SOC) on the electronic structures and half-metallicity for the V_2ReZ (Z=Al, Ga, In) compounds. It was found that the SOC has a slight influence on the whole configuration of the electronic structure and the degenerated states were split into several singlet states at the high-symmetry points. The e_g and t_(1u) states near the Fermi level are not sensitive to the SOC. The t_(2g) states composed of the side of half-metallic gap are sensitive to the SOC. The dispersivity of t_(2g) states was strongly reduced, which lead to an increase of the valence electron effective mass and the width of half-metallic gap. The SOC can slightly increase the spin splitting of Re and V(B) atoms. The Z atom has an influence on the intensity of SOC to act on half-metallic gap.