摘要
赫斯勒合金已经成为自旋电子学领域的热门研究对象。随着研究的深入,人们对赫斯勒合金的研究不再局限于三元结构,近些年来,四元赫斯勒合金备受关注。采用第一性原理的计算方法,通过5d族过渡金属元素Ir替换Cr2VSb合金中的一个Cr原子,形成具有稳定结构的四元CrIrVSb合金,该合金在基态的自旋极化率达到75%,亚稳态表现出半金属特性具有100%的自旋极化率。同时,亚稳态的CrIrVSb合金的总磁矩为1μB,该磁矩值不会随着晶格常数的变化发生改变;磁性主要来源于其内部过渡金属原子的d轨道电子的自旋及其杂化过程,亚稳态CrIrVSb合金可以作为一种良好的自旋电子学材料。
Heusler alloys have become a hot research object in the field of spintronics.With the deepening of research,people's research on Heusler alloys is no longer limited to the ternary structure.In recent years,quaternary Heusler alloy has attracted much attention.First-principles calculation method was applied,a quaternary CrIrVSb alloy with a stable structure can be formed by replacing one Cr atom in the Cr2VSb alloy with Ir,a transition metal element of the 5d group.The spin polarizability of the CrIrVSb alloy in the ground state reaches 75%,and the metastable state exhibits semi-metallic characteristics with 100%spin polarizability.At the same time,the total magnetic moment of the metastable CrIrVSb alloy is 1μB,and the value of the magnetic moment will not change with the change of the lattice parameter;the magnetism is mainly derived from the spin of the d orbital electron of the transition metal atom and its hybridization process.The metastable CrIrVSb alloy can be used as a good spintronics material.
作者
吴闯
郑伟
高岩
姜伟
WU Chuang;ZHENG Wei;GAO Yan;JIANG Wei(School of Environment and Chemical Engineering, Shenyang University of Technology, Shenyang 110870, China;Experimental Teaching Center, Shenyang Normal University, Shenyang,110034, China;Department of Basic Teaching, Shenyang Institute of Science and Technology, Shenyang 110167, China)
出处
《沈阳师范大学学报（自然科学版）》
CAS
2021年第4期320-324,共5页
Journal of Shenyang Normal University:Natural Science Edition
基金
辽宁省教育厅科学研究经费项目(LJKZ1004)。
关键词
赫斯勒合金
第一性原理
半金属性
磁性
Heusler alloy
a first principle
half-metallic property
magnetic property
