| 引用本文格式: Zhang Yuan-Qiang,Yang Kun,Huang Hai-Shen,Wu Bo. Structure, Magnetism, and Electronic Properties of Inverse Heusler Alloy Ti2NiAl/MgO(100) Herterojuction [J]. J. At. Mol. Phys., 2021, 38: 016004 (in Chinese) [张远强,杨昆,黄海深,吴波. Inverse-Heusler合金Ti2NiAl/MgO(100)异质结的结构、磁性以及电子性质 [J]. 原子与分子物理学报, 2021, 38: 016004] |
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| Inverse-Heusler合金Ti2NiAl/MgO(100)异质结的结构、磁性以及电子性质 |
| Structure, Magnetism, and Electronic Properties of Inverse Heusler Alloy Ti2NiAl/MgO(100) Herterojuction |
| 摘要点击 150 全文点击 22 投稿时间：2020-02-02 修订日期：2020-03-19 |
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| DOI编号
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| 中文关键词
异质结 界面结构 Heusler合金 自旋极化 磁性 |
| 英文关键词
heterojunction interface structure heusler alloy spin polarization magnetism |
| 基金项目
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| 中文摘要
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| 本文通过第一原理计算，研究了Ti2NiAl/MgO(100)异质结TiAl-O、TiNi-Mg、TiNi-O和TiAl-Mg这4种原子端面的界面结构、原子磁性、态密度和自旋极化。在平衡界面结构中，由于原子间相互作用力的存在，Ti-Mg (Ni-Mg)键的长度远大于Ti-O (Ni-O)键的长度。在所有端面中，原来块体出现的半金属间隙都遭受了界面态的不同程度破坏。在Ti2NiAl/MgO(100)异质结中，TiNi-O界面检测到具有最大76%左右自旋极化率，根据Julliere模型预测Ti2NiAl/MgO(100)异质结在低温下的隧道磁电阻值(TMR)可以达到281%。 |
| 英文摘要
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| In this paper, the interface structures, atomic magnetism, density of states, and spin polarization of TiAl-O, TiNi-Mg, TiNi-O, and TiAl-Mg atomic terminations in the Ti2NiAl/MgO(100) heterojunction are investigated by the first-principles calculation. In the equilibrium interface structures, the length of Ti-Mg (Ni-Mg) bond is much longer than that of Ti-O (Ni-O) bond due to the interaction between atoms. In all terminations, he half-metallic gap in the bulk phase is destroyed by the surface states. In the TiNi-O termination, the maximum spin polarizability is about 76%. According to the Julliere model, the tunnel magnetoresistance value of about 281% in the Ti2NiAl/MgO(100) heterojunction at low temperature is predicted. |
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