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采用基于密度泛函理论的第一性原理计算方法,研究了Cr2VZ(Z = P,As)全赫斯勒合金的能带结构、半金属性及其磁性.结果表明,当Cr2VZ(Z= P,As)处于亚铁磁性时,结构处于稳定态.同时确定了Cr2VAs的单位结构的总磁矩为-2μB,计算结果符合Slater-Pauling规则.Cr2VP在稳定态属于普通铁磁体.采用Cr 3d与V 3d电子的杂化解释了自旋向下能带出现带隙的原因.当Cr2VP和Cr2VAs合金的晶格常数分别在0.5700~0.5900 nm 和0.5704~0.6054 nm范围内变化时,二者的半金属性能够保持.本研究成果能够为Cr2VZ(Z= P,As)合金的实际应用提供一些帮助.“,”Using first-principles calculations based on density functional theory,the band structures,half-metallicity and magnetic properties of Cr2VZ(Z=P,As)full-Heusler alloys were investigated.The results reveal that Cr2VZ(Z=P,As)is stable in the ferrimagnetic configuration.The total magnetic moment of Cr2VAs is determined as-2 μB per formula unit in the equilibrium state,obeying the Slater-Pauling rule.Cr2VP alloy is a common magnet in the stable state.The occurrence of energy gap in the minority spin band was analyzed based on the hybridization among the Cr 3d and the V 3d electrons.The half-metallic properties of Cr2VP and Cr2VAs alloys can be obtained when the lattice constants change in the range of 0.5700~0.5900 nm and 0.5704~0.6054 nm.The current investigation can offer basic support for the application of Cr2VZ(Z=P,As).