Regulating the dopant clustering in LiZnAs-based diluted magnetic semiconductor

doi:10.1088/1674-1056/ad3034

中国物理B ›› 2024, Vol. 33 ›› Issue (5): 58101-058101.doi: 10.1088/1674-1056/ad3034

Regulating the dopant clustering in LiZnAs-based diluted magnetic semiconductor

Zihang Jia(贾子航)¹, Bo Zhou(周波)^1,2,†, Zhenyi Jiang(姜振益)^1,2,‡, and Xiaodong Zhang(张小东)^1,2,3,4,§

1 Institute of Modern Physics, Northwest University, Xi'an 710069, China;
2 Shaanxi Key Laboratory for Theoretical Physics Frontiers, Northwest University, Xi'an 710069, China;
3 Department of Physics, Chinese University of Hong Kong, Hong Kong SAR, China;
4 Beijing Computational Science Research Center, Beijing 100193, China

收稿日期:2023-12-09 修回日期:2024-01-17 接受日期:2024-03-05 出版日期:2024-05-20 发布日期:2024-05-20
通讯作者: Bo Zhou, Zhenyi Jiang, Xiaodong Zhang E-mail:vickylwq1991@nwu.edu.cn;jiangzhenyi@nwu.edu.cn;zhangxiaodong@nwu.edu.cn
基金资助:
Project supported by the Natural Science Foundation of Shaanxi Province of China (Grant No. 2013JQ1018), the Natural Science Foundation of Department of Education of Shaanxi Province of China (Grant No. 15JK1759) and the Double First-class University Construction Project of Northwest University. The authors are grateful for the financial support of Chinese University of Hong Kong (CUHK) (Grant No. 4053084), University Grants Committee of Hong Kong, China (Grant No. 24300814), and start-up funding of CUHK.

Regulating the dopant clustering in LiZnAs-based diluted magnetic semiconductor

Zihang Jia(贾子航)¹, Bo Zhou(周波)^1,2,†, Zhenyi Jiang(姜振益)^1,2,‡, and Xiaodong Zhang(张小东)^1,2,3,4,§

1 Institute of Modern Physics, Northwest University, Xi'an 710069, China;
2 Shaanxi Key Laboratory for Theoretical Physics Frontiers, Northwest University, Xi'an 710069, China;
3 Department of Physics, Chinese University of Hong Kong, Hong Kong SAR, China;
4 Beijing Computational Science Research Center, Beijing 100193, China

Received:2023-12-09 Revised:2024-01-17 Accepted:2024-03-05 Online:2024-05-20 Published:2024-05-20
Contact: Bo Zhou, Zhenyi Jiang, Xiaodong Zhang E-mail:vickylwq1991@nwu.edu.cn;jiangzhenyi@nwu.edu.cn;zhangxiaodong@nwu.edu.cn
Supported by:
Project supported by the Natural Science Foundation of Shaanxi Province of China (Grant No. 2013JQ1018), the Natural Science Foundation of Department of Education of Shaanxi Province of China (Grant No. 15JK1759) and the Double First-class University Construction Project of Northwest University. The authors are grateful for the financial support of Chinese University of Hong Kong (CUHK) (Grant No. 4053084), University Grants Committee of Hong Kong, China (Grant No. 24300814), and start-up funding of CUHK.

1. 2024-058101-SI.pdf(521KB)

摘要/Abstract

摘要： Tuning of the magnetic interaction plays the vital role in reducing the clustering of magnetic dopant in diluted magnetic semiconductors (DMS). Due to the not well understood magnetic mechanism and the interplay between different magnetic mechanisms, no efficient and universal tuning strategy is proposed at present. Here, the magnetic interactions and formation energies of isovalent-doped (Mn) and aliovalent (Cr)-doped LiZnAs are studied based on density functional theory (DFT). It is found that the dopant-dopant distance-dependent magnetic interaction is highly sensitive to the carrier concentration and carrier type and can only be explained by the interplay between two magnetic mechanisms, i.e., super-exchange and Zener's p-d exchange model. Thus, the magnetic behavior and clustering of magnetic dopant can be tuned by the interplay between two magnetic mechanisms. The insensitivity of the tuning effect to $U$ parameter suggests that our strategy could be universal to other DMS.

关键词: diluted magnetic semiconductor, dopant distribution, first-principles calculations

Abstract: Tuning of the magnetic interaction plays the vital role in reducing the clustering of magnetic dopant in diluted magnetic semiconductors (DMS). Due to the not well understood magnetic mechanism and the interplay between different magnetic mechanisms, no efficient and universal tuning strategy is proposed at present. Here, the magnetic interactions and formation energies of isovalent-doped (Mn) and aliovalent (Cr)-doped LiZnAs are studied based on density functional theory (DFT). It is found that the dopant-dopant distance-dependent magnetic interaction is highly sensitive to the carrier concentration and carrier type and can only be explained by the interplay between two magnetic mechanisms, i.e., super-exchange and Zener's p-d exchange model. Thus, the magnetic behavior and clustering of magnetic dopant can be tuned by the interplay between two magnetic mechanisms. The insensitivity of the tuning effect to $U$ parameter suggests that our strategy could be universal to other DMS.

Key words: diluted magnetic semiconductor, dopant distribution, first-principles calculations

中图分类号: (Chemical composition analysis, chemical depth and dopant profiling)

81.70.Jb

75.50.Pp (Magnetic semiconductors) 63.20.dk (First-principles theory)

Zihang Jia(贾子航), Bo Zhou(周波), Zhenyi Jiang(姜振益), and Xiaodong Zhang(张小东). Regulating the dopant clustering in LiZnAs-based diluted magnetic semiconductor[J]. 中国物理B, 2024, 33(5): 58101-058101.

Zihang Jia(贾子航), Bo Zhou(周波), Zhenyi Jiang(姜振益), and Xiaodong Zhang(张小东). Regulating the dopant clustering in LiZnAs-based diluted magnetic semiconductor[J]. Chin. Phys. B, 2024, 33(5): 58101-058101.

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Regulating the dopant clustering in LiZnAs-based diluted magnetic semiconductor

Regulating the dopant clustering in LiZnAs-based diluted magnetic semiconductor

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