| (Ga,Mn)As 体系中Mn自补偿效应的第一性原理研究 |
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| 引用本文： | 郭旭光,陈效双,孙沿林,周孝好,孙立忠,陆卫.(Ga,Mn)As 体系中Mn自补偿效应的第一性原理研究[J].物理学报,2004,53(10):3545-3549. |
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| 作者姓名： | 郭旭光 陈效双 孙沿林 周孝好 孙立忠 陆卫 |
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| 作者单位： | 中国科学院上海技术物理研究所红外物理国家重点实验室，200083 |
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| 基金项目： | 中国科学院“百人计划“基金(批准号：200102), 国家重点基础研究项目(批准号：G199806 1404)和国家自然科学基金重点基金(批准号：10234040)资助的课题 |
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| 摘 要： | 基于密度泛函理论的赝势平面波方法计算了处于填隙位置磁性原子(MnI)对(Ga,Mn) As体系电子结构和磁性的影响. 计算结果表明MnI在GaAs中是施主；代替Ga位的MnGa 与MnI的自旋按反铁磁序排列；静电相互作用使MnGa，MnI倾向于形成MnGa_MnI对. MnI的存在一方面补偿了(Ga,Mn)As中的空穴，降低了空穴浓度；同时还使邻近的MnG a失活. MnI的存在对获得高居里温度的(Ga,Mn)As是极为不利的.
关键词：
(Ga
Mn)As
稀磁半导体
密度泛函理论
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| 关 键 词： | (Ga Mn)As 稀磁半导体 密度泛函理论 |
| 收稿时间： | 9/9/2003 12:00:00 AM |
First principles study of interstitial Mn self-compensation effects in (Ga,Mn)As |
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| Guo Xu-Guang,Chen Xiao-Shuang,Sun Yan-Lin,Zhou Xiao-Hao,Sun Li-Zhong and Lu Wei.First principles study of interstitial Mn self-compensation effects in (Ga,Mn)As[J].Acta Physica Sinica,2004,53(10):3545-3549. |
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| Authors: | Guo Xu-Guang Chen Xiao-Shuang Sun Yan-Lin Zhou Xiao-Hao Sun Li-Zhong and Lu Wei |
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| Abstract: | The effects of interstitial Mn (Mn_I) atoms on the electronic and magnetic properties of (Ga,Mn) As are studied within the pseudopotential plane_wave frame work based on the density functional theory. Numerical results show that Mn_I atoms are donors in GaAs. The Mn atoms that substitute for Ga sublattices (Mn_(Ga)) and Mn_I are antiferromagnetically coupled. The static electrical interaction makes the Mn_(Ga) and Mn_I atoms tend to form Mn_(Ga)_Mn_I pairs. The Mn_I atoms not only compensate the holes, and reduce the hole density of (Ga,Mn)As, but also deactivate Mn_(Ga) atoms. The existence of Mn_I atoms are very disadvantageous for obtaining (Ga,Mn)As samples having high Curie temperatures. |
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| Keywords: | (Ga Mn)As dilute magnetic semiconducto r density functional theory |
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