Cr_(2)VZ(Z=P,As)全赫斯勒合金的能带结构、半金属性与磁性研究  

Band Structure, Half-Metallicity and Magnetic Properties of Cr_(2)VZ(Z=P, As) Full-Heusler Alloys

作　　者：武小娟[1] 范晓岚[2] 王飒 洪鑫 谢金峰 高雅 徐乾皓 封文江[2] Wu Xiaojuan;Fan Xiaolan;Wang Sa;Hong Xin;Xie Jinfeng;Gao Ya;Xu Qianhao;Feng Wenjiang(School of Material Science and Engineering,Shenyang Ligong University,Shenyang 110159,China;College of Physics Science and Technology,Shenyang Normal University,Shenyang 110034,China)

机构地区：[1]沈阳理工大学材料科学与工程学院,辽宁沈阳110159 [2]沈阳师范大学物理科学与技术学院,辽宁沈阳110034

出　　处：《稀有金属材料与工程》2021年第2期483-487,共5页Rare Metal Materials and Engineering

基　　金：National Natural Science Foundation of China (11674233);Liaoning Bai Qian Wan Talents Program。

摘　　要：采用基于密度泛函理论的第一性原理计算方法,研究了Cr_(2)VZ(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Cr_(2)VZ(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。Cr_(2)VP在稳定态属于普通铁磁体。采用Cr_(3)d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Cr_(2)VP和Cr_(2)VAs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Cr_(2)VZ(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 Cr_(2)VZ(Z=P, As) full-Heusler alloys were investigated. The results reveal that Cr_(2)_(2)VZ(Z=P, As) is stable in the ferrimagnetic configuration. The total magnetic moment of Cr_(2)VAs is determined as-2 μB per formula unit in the equilibrium state, obeying the Slater-Pauling rule. Cr_(2) VP 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 3 d and the V 3 d electrons. The half-metallic properties of Cr_(2) VP and Cr_(2) VAs 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 Cr_(2) VZ(Z=P, As).

关 键 词：第一性原理 全赫斯勒合金 半金属性 Slater-Pauling规则 

分 类 号：TG113[金属学及工艺—物理冶金]