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

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【作者】 巩纪军； 陈继培； 张飞； 吴昊； 秦明辉； 曾敏； 高兴森； 刘俊明；

【Author】 Gong Ji-Jun;Chen Ji-Pei;Zhang Fei;Wu Hao;Qin Ming-Hui;Zeng Min;Gao Xing-Sen;Liu Jun-Ming;Institute for Advanced Materials and Laboratory of Quantum Engineering and Quantum Materials,South China Normal University;Department of Applied Physics,Lanzhou University of Technology;Laboratory of Solid State Microstructures,Nanjing University;

【机构】 Institute for Advanced Materials and Laboratory of Quantum Engineering and Quantum Materials,South China Normal University； Department of Applied Physics,Lanzhou University of Technology； Laboratory of Solid State Microstructures,Nanjing University；

【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 O2-.

【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 O2-.

【关键词】 diluted magnetic semiconductor； copper doped ZnO； ferromagnetism； first-principles calculation；
【Key words】 diluted magnetic semiconductor； copper doped ZnO； ferromagnetism； first-principles calculation；
【基金】 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);the Program for Changjiang Scholars and Innovative Research Team in University of Ministry of Education of China(Grant No.IRT1243)
  • 【文献出处】 Chinese Physics B ,中国物理B , 编辑部邮箱 ,2015年03期
  • 【分类号】O482.5
  • 【下载频次】41
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