Tailoring the structural and magnetic properties of Cu-doped ZnO by c-axis pressure

doi:10.1088/1674-1056/24/3/037505

›› 2015, Vol. 24 ›› Issue (3): 37505-037505.doi: 10.1088/1674-1056/24/3/037505

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇下一篇

Tailoring the structural and magnetic properties of Cu-doped ZnO by c-axis pressure

巩纪军^{a b}, 陈继培^a, 张飞^a, 吴昊^a, 秦明辉^a, 曾敏^a, 高兴森^a, 刘俊明^c

a Institute for Advanced Materials and Laboratory of Quantum Engineering and Quantum Materials, South China Normal University, Guangzhou 510006, China;
b Department of Applied Physics, Lanzhou University of Technology, Lanzhou 730050, China;
c Laboratory of Solid State Microstructures, Nanjing University, Nanjing 210093, China

收稿日期:2014-10-04 修回日期:2014-10-24 出版日期:2015-03-05 发布日期:2015-03-05
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 51031004 and 51272078), the Natural Science Foundation of Guangdong, China (Grant No. S2012010008124), the National Basic Research Program of China (Grant No. 2015CB921202), the Project for Guangdong Province Universities and Colleges Pearl River Scholar Funded Scheme (2014), International Science & Technology Cooperation Platform Program of Guangzhou, China (Grant No. 2014J4500016), and the Program for Changjiang Scholars and Innovative Research Team in University of Ministry of Education of China (Grant No. IRT1243).

Tailoring the structural and magnetic properties of Cu-doped ZnO by c-axis pressure

Gong Ji-Jun (巩纪军)^{a b}, Chen Ji-Pei (陈继培)^a, Zhang Fei (张飞)^a, Wu Hao (吴昊)^a, Qin Ming-Hui (秦明辉)^a, Zeng Min (曾敏)^a, Gao Xing-Sen (高兴森)^a, Liu Jun-Ming (刘俊明)^c

a Institute for Advanced Materials and Laboratory of Quantum Engineering and Quantum Materials, South China Normal University, Guangzhou 510006, China;
b Department of Applied Physics, Lanzhou University of Technology, Lanzhou 730050, China;
c Laboratory of Solid State Microstructures, Nanjing University, Nanjing 210093, China

Received:2014-10-04 Revised:2014-10-24 Online:2015-03-05 Published:2015-03-05
Contact: Gao Xing-Sen, Liu Jun-Ming E-mail:xingsengao@scnu.edu.cn;liujm@nju.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 51031004 and 51272078), the Natural Science Foundation of Guangdong, China (Grant No. S2012010008124), the National Basic Research Program of China (Grant No. 2015CB921202), the Project for Guangdong Province Universities and Colleges Pearl River Scholar Funded Scheme (2014), International Science & Technology Cooperation Platform Program of Guangzhou, China (Grant No. 2014J4500016), and the Program for Changjiang Scholars and Innovative Research Team in University of Ministry of Education of China (Grant No. IRT1243).

摘要/Abstract

摘要： The structural and magnetic properties of the Cu-doped ZnO (ZnO:Cu) under c-axis pressure were studied using first-principle calculations. It was found that the ZnO:Cu undergoes a structural transition from Wurtzite to Graphite-like structure at a c-axis pressure of 7-8 GPa. This is accompanied by an apparent loss of ferromagnetic stability, indicating a magnetic transformation from a ferromagnetic state to a paramagnetic-like state. Further studies revealed that the magnetic instability is closely related to the variation in crystalline field originated from the structural transition, which is in association with the overlapping of spin-charge density between the Cu²⁺ and adjacent O^2-.

关键词: diluted magnetic semiconductor, copper doped ZnO, ferromagnetism, first-principles calculation

Abstract: The structural and magnetic properties of the Cu-doped ZnO (ZnO:Cu) under c-axis pressure were studied using first-principle calculations. It was found that the ZnO:Cu undergoes a structural transition from Wurtzite to Graphite-like structure at a c-axis pressure of 7-8 GPa. This is accompanied by an apparent loss of ferromagnetic stability, indicating a magnetic transformation from a ferromagnetic state to a paramagnetic-like state. Further studies revealed that the magnetic instability is closely related to the variation in crystalline field originated from the structural transition, which is in association with the overlapping of spin-charge density between the Cu²⁺ and adjacent O^2-.

Key words: diluted magnetic semiconductor, copper doped ZnO, ferromagnetism, first-principles calculation

中图分类号: (Magnetic semiconductors)

75.50.Pp

71.20.-b (Electron density of states and band structure of crystalline solids) 71.55.Gs (II-VI semiconductors)

巩纪军, 陈继培, 张飞, 吴昊, 秦明辉, 曾敏, 高兴森, 刘俊明. Tailoring the structural and magnetic properties of Cu-doped ZnO by c-axis pressure[J]. , 2015, 24(3): 37505-037505.

Gong Ji-Jun (巩纪军), Chen Ji-Pei (陈继培), Zhang Fei (张飞), Wu Hao (吴昊), Qin Ming-Hui (秦明辉), Zeng Min (曾敏), Gao Xing-Sen (高兴森), Liu Jun-Ming (刘俊明). Tailoring the structural and magnetic properties of Cu-doped ZnO by c-axis pressure[J]. Chin. Phys. B, 2015, 24(3): 37505-037505.

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Tailoring the structural and magnetic properties of Cu-doped ZnO by c-axis pressure

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