四元Heusler合金VFeScP/Ag(100)异质结的结构、磁性以及电子性质  

Structural,magnetic and electronic properties of quaternary Heusler alloy heterojunction VFeScP/Ag(100)

作　　者：杨明荣 杨昆 黄海深 周庭艳 邹江 李阳军 吴波 YANG Ming-Rong;YANG Kun;HUANG Hai-Shen;ZHOU Ting-Yan;ZOU Jiang;LI Yang-Jun;WU Bo(School of Physics and Electronic Science,Zunyi Normal University,Zunyi 563006,China;School of Physics and Electronic Science,Guizhou Normal University,Guiyang 560001,China;School of Marine Science and Technology,Northwestern Polytechnical University,Xi’an 710072,China)

机构地区：[1]遵义师范学院物理与电子科学学院,遵义563006 [2]贵州师范大学物理与电子科学学院,贵阳400715 [3]西北工业大学航海学院,西安710072

出　　处：《原子与分子物理学报》2021年第5期129-136,共8页Journal of Atomic and Molecular Physics

基　　金：国家自然科学基金(11304410);贵州省科技研究基金(科合J字2014[2170]);贵州省洁净能源材料与技术重点实验室(黔教合KY字[2019]055);遵义市青年科技人才项目(遵优青科[2018]7号);贵州省教育厅青年项目(黔教合KY字[2018]310)。

摘　　要：基于密度泛函理论的第一性原理计算,研究了四元Heusler合金VFeScP/Ag(100)异质结的ScP-Ag、VFe-Ag、FeFe-Ag、VV-Ag、ScSc-Ag和PP-Ag这6种原子端面的结构、原子磁性、态密度和自旋极化.结果表明,由于界面原子复杂的相互作用,界面原子层呈现不同程度不平整,从而可能加剧界面层的电子散射.与块体相比,界面原子的配位数变化引起的d电子局域性和磁直接交互的共同作用,导致了的界面原子复杂的磁行为.电子态密度研究发现,原来块体中的高自旋极化率已经被破坏.最大的自旋极化率出现在ScSc-Ag异质结构中,约为53%,预测在自旋阀中有一定的应用潜力.By using the first-principle calculation,the interface structures,atom-resolved magnetisms,densities of states,and spin polarizations of six atomic terminations,including ScP-Ag,VFe-Ag,FeFe-Ag,VV-Ag,ScSc-Ag and PP-Ag,in the quaternary Heusler alloy VFeScP/Ag(100)heterojunction were studied.The results show that due to different interface interactions,several rough atomic interface layers can be observed,which may lead to fierce spin electron scattering at the interface layer.By compared with the bulk,the d-electron localization effect originating from the change of coordination number of the interface atoms and direct magnetic exchange will together lead to complex atomic magnetic behavior in heterojunction.It is found that the high spin polarization in bulk has been destroyed.The largest spin polarization is about 53%from the ScSc/AgAg heterostructures,which may be of some value in spin valve devices applications.

关 键 词：HEUSLER合金 异质结 磁性 自旋极化 

分 类 号：O469[理学—凝聚态物理]