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

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...

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Published inChinese physics B Vol. 24; no. 3; pp. 353 - 357
Main Author 巩纪军 陈继培 张飞 吴昊 秦明辉 曾敏 高兴森 刘俊明
Format Journal Article
LanguageEnglish
Published 01.03.2015
Subjects
Copper
Crystal structure
Density
Ferromagnetism
Magnetic properties
Mathematical analysis
Stability
Transformations
Zinc oxide
ZnO
剪裁
掺杂
石墨结构
磁特性
第一原理计算
轴压力
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ISSN1674-1056
2058-3834
1741-4199
DOI10.1088/1674-1056/24/3/037505

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Summary: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 Cu^2＋ and adjacent O^2-.
Bibliography:Gong Ji-Jun, Chen Ji-Pei, Zhang Fei, Wu Hao, Qin Ming-Hui, Zeng Min, Gao Xing-Sen, and Liu Jun-Ming（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
diluted magnetic semiconductor,copper doped ZnO,ferromagnetism,first-principles calculation
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 Cu^2＋ and adjacent O^2-.
11-5639/O4
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SourceType-Scholarly Journals-1
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ISSN:1674-1056
2058-3834
1741-4199
DOI:10.1088/1674-1056/24/3/037505