Cr2VZ (Z = P, As) 全赫斯勒合金的能带、半金属与磁性

Band structures, half-metallicity and magnetic propertiesin Cr2VZ (Z = P, As) full-Heusler alloys

摘要:

Using first-principles calculations based on density functional theory, we probe the band structures, half-metallicity and magnetic properties in Cr₂VZ (Z = P and As) full-Heusler alloys. The results reveal that Cr₂VZ (Z = P and As) is stable in ferri-magnetic configuration. The total magnetic moment of Cr₂VAs is -2 μ_B per formula unit at the equilibrium state, obeying the Slater–Pauling rule . Cr₂VP is a common magnet. Based on the hybridization between the Cr?3d and V?3d electrons, we analyzed the origin of energy gap in the minority channel.

Abstract:

Using first-principles calculations based on density functional theory, we probe the band structures, half-metallicity and magnetic properties in Cr₂VZ (Z = P and As) full-Heusler alloys. The results reveal that Cr₂VZ (Z = P and As) is stable in ferri-magnetic configuration. The total magnetic moment of Cr₂VAs is -2 μ_B per formula unit at the equilibrium state, obeying the Slater–Pauling rule . Cr₂VP is a common magnet. Based on the hybridization between the Cr?3d and V?3d electrons, we analyzed the origin of energy gap in the minority channel.