材料科学
异质结
磁各向异性
各向异性
凝聚态物理
单层
密度泛函理论
从头算
原子轨道
从头算量子化学方法
磁场
纳米技术
磁化
计算化学
化学
光电子学
光学
物理
电子
量子力学
有机化学
分子
作者
Yue Hu,Shiming Yan,Deyou Jin,Wen Qiao,Ruixiang Bai,Tiejun Zhou
出处
期刊:Physica Scripta
[IOP Publishing]
日期:2022-12-21
卷期号:98 (1): 015022-015022
标识
DOI:10.1088/1402-4896/acaa75
摘要
Abstract MgO-based magnetic heterostructures with interfacial magnetic anisotropy has attracted increasing attention due to its application in building high-density magnetic random access memories. A large and tunable interfacial magnetic anisotropy constant ( Ki ) is required for high thermal stability and flexible data writability. In this study, the Ki of Fe/MgO, Fe/Pt/MgO, and Fe/Ir/MgO heterostructures with strains from −4.5% to 4.5% were calculated by ab initio electronic structure calculations. It has been found that the Fe/Pt/MgO and Fe/Ir/MgO where the Pt and Ir monolayers are inserted in the interface possess Ki of 2.415 mJ m −2 and −4.468 mJ m −2 , which are much larger by several times than that (0.840 mJ m −2 ) of the Fe/MgO. In particular, the out-of-plane Ki from the interfacial Pt atoms in Fe/Pt/MgO is as high as 5.978 mJ m −2 . The magnetic anisotropy of these structures can be significantly manipulated by strain. Combining second-order perturbation theory, the origin of these behaviors has been analyzed by layer-resolved, orbital-resolved, and k -resolved Ki . The spin-flip terms of d z 2/ d yz orbitals in the interfacial layer are mainly responsible for the out-of-plane Ki and its variation with strain. This work provides a useful guide for the design of high and tunable magnetic anisotropy in the MgO-based magnetic heterostructures.
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