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    陈珊, 吴青云, 陈志高, 许桂贵, 黄志高

    Ferromagnetism of C doped ZnO: first-principles calculation and Monte Carlo simulation

    Chen Shan, Wu Qing-Yun, Chen Zhi-Gao, Xu Gui-Gui, Huang Zhi-Gao
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    • 利用第一性原理计算得到C掺杂ZnO的电子结构,发现系统具有半金属的电子结构.从态密度的分析可以看到Zn-3d和C-2p电子具有强烈的杂化作用,这是体系具有相对稳定铁磁基态的原因.利用第一性原理得到的磁性耦合强度并结合蒙特卡罗模拟得到了C掺杂浓度为555%,833%,125%的ZnO1-xCx分别具有210 K,260 K,690 K的居里温度.同时,详细地分析了C掺杂引起的电子转移和C,Zn,O的s,p和d电子的自旋向上和自旋向下电子数的变化.通过比较研究,发现ZnO1-xCx的局域磁矩主要来源于Zn-3d 电子和C-2p 电子之间的相互作用,而局域磁矩耦合倾向于RKKY耦合.
      In this work, the electronic structure and the stability of ferromagnetism of C-doped ZnO are studied by first-principles calculations and Monte Carlo simulation. The calculated results indicate that the ferromagnetic ground state is stabilized by its half-metallic electronic structure which originates from the strong hybridization between Zn-3d and C-2p electrons. Meanwhile, by using the coupling strength obtained from first-principles calculations and Monte Carlo method, the Curie temperatures of ZnO1-xCx (x=555%, 833% and 125%) are predicted to be 210, 260 and 690 K, respectively, which is generally consistent with theroetical and experimental results. The electronic transfer resulting from C doping, and the changes between spin-up and spin-down electron changes for s, p and d electrons of C, Zn, O atom are analyed in detail. The simulated results show that, the local magnetic moments of ZnO1-xCx originate mainly from the hybridization interaction between Zn-3d and C-2p electrons, while the magnetic coupling between the local magnetic moments is preferentially the RKKY coupling.
        • 基金项目:国家重点基础研究发展计划(973)项目(批准号:20005CB623605)、国家自然科学基金(批准号:60876069)和国家光电子晶体材料工程技术研究中心开放基金(批准号:2005DC105003)资助的课题.
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      • PDF下载量:5236
      • 被引次数:0
      出版历程
      • 收稿日期:2008-08-13
      • 修回日期:2008-09-15
      • 刊出日期:2009-03-20

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