完全Heusler合金Cr2ZrSb/Sc2FeSn(100)异质结的结构、电磁特性及电子性质

人工晶体学报 ›› 2022, Vol. 51 ›› Issue (6): 1020-1027.

完全Heusler合金Cr₂ZrSb/Sc₂FeSn(100)异质结的结构、电磁特性及电子性质

贾维海¹, 杨昆², 王智¹, 周庭艳¹, 黄海深¹, 吴波¹

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 550025

收稿日期:2022-01-04 出版日期:2022-06-15 发布日期:2022-07-18
通讯作者: 吴波,博士,教授。E-mail:fqwubo@163.com
作者简介:贾维海(1982—),男,贵州省人,实验师。E-mail:275633382@qq.com
基金资助:
贵州省教育厅创新群体重大研究项目(黔教合KY字[2020]025);遵义市校联合资金青年成长项目(遵市科合HZ字(2021)211号 );贵州省科技厅一般项目(黔科合基础-ZK[2021]一般029);贵州省研究生科研基金(黔教合YJSCXJH[2019]042);贵州省普通高等学校科技拔尖人才项目(黔教合KY字[2020]037);贵州省高校洁净能源材料与器件特色重点实验室(黔教合KY字[2019]055)

Structure, Electromagnetic and Electronic Properties of Complete Heusler Alloy Cr₂ZrSb/Sc₂FeSn (100) Heterojunction

JIA Weihai¹, YANG Kun², WANG Zhi¹, ZHOU Tingyan¹, HUANG Haishen¹, WU Bo¹

1. School of Physics and Electronic Science, Zunyi Normal University, Zunyi 563006, China;
2. School of Physics and Electronic Science, Guizhou Normal University, Guiyang 550025, China

Received:2022-01-04 Online:2022-06-15 Published:2022-07-18

摘要/Abstract

摘要： 本文采用基于密度泛函理论的第一性原理计算,系统研究了完全Heusler合金Cr₂ZrSb/Sc₂FeSn(100)异质结中六种界面CrCr-ScFe-T、ZrSb-ScSn-T、CrCr-ScSn-B、ZrSb-ScFe-B、CrCr-ScFe-V和 ZrSb-ScSn-V的电磁特性及电子性质。结果表明,界面原子间的相互作用造成了界面间原子层的不均匀,导致界面层的力学失配率加大。与块体中的高自旋极化率相比,异质结的自旋极化率遭到不同程度的破坏。但是,ZrSb-ScFe-B界面保留了较高的自旋极化率值,通过Julliere模型预测该异质结在低温下隧道磁电阻值约为429.29%,在自旋电子学器件中具有潜在的应用前景。

关键词: 第一性原理, Heusler合金, 电磁特性, 电子性质, 自旋极化, 异质结, 磁性器件

Abstract: The electromagnetic and electronic properties of six atomic terminations CrCr-ScFe-T, ZrSb-ScSn-T, CrCr-ScSn-B, ZrSb-ScFe-B, CrCr-ScFe-V, and ZrSb-ScSn-V in complete Heusler alloy Cr₂ZrSb/Sc₂FeSn(100) heterojunction were systematically studied by first-principles calculation based on density functional theory. The results show that the interactions between the interface atoms causes the unevenness of the interface atomic layer, which leads to the increase of the mechanical mismatch rate of the interface layer. Compared with the high spin polarization in the bulk, the spin polarization of the heterojunction is destroyed to varying degrees. Fortunately, the termination ZrSb-ScFe-B retains a high spin polarization value and has a tunnel magnetoresistance of 429.29% at low temperature according to the Julliere model, indicating its potential application prospects in spintronic devices.

Key words: first-principle, Heusler alloy, electromagnetic property, electronic property, spin polarization, heterojunction, magnetic device

中图分类号:

O469

贾维海, 杨昆, 王智, 周庭艳, 黄海深, 吴波. 完全Heusler合金Cr₂ZrSb/Sc₂FeSn(100)异质结的结构、电磁特性及电子性质[J]. 人工晶体学报, 2022, 51(6): 1020-1027.

JIA Weihai, YANG Kun, WANG Zhi, ZHOU Tingyan, HUANG Haishen, WU Bo. Structure, Electromagnetic and Electronic Properties of Complete Heusler Alloy Cr₂ZrSb/Sc₂FeSn (100) Heterojunction[J]. JOURNAL OF SYNTHETIC CRYSTALS, 2022, 51(6): 1020-1027.

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完全Heusler合金Cr₂ZrSb/Sc₂FeSn(100)异质结的结构、电磁特性及电子性质

Structure, Electromagnetic and Electronic Properties of Complete Heusler Alloy Cr₂ZrSb/Sc₂FeSn (100) Heterojunction

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