| 稀磁半导体(Ga1-xFex)As的电子结构,磁性及其稳定性的第一性原理研究 |
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| 引用本文： | 闫玉丽,赵文杰,杨致,葛桂贤,雷雪玲,王清林,罗有华.稀磁半导体(Ga1-xFex)As的电子结构,磁性及其稳定性的第一性原理研究[J].原子与分子物理学报,2007,24(4):805-809. |
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| 作者姓名： | 闫玉丽 赵文杰 杨致 葛桂贤 雷雪玲 王清林 罗有华 |
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| 作者单位： | 1. 河南大学物理与信息光电子学院,开封,475001
2. 河南大学物理与信息光电子学院,开封,475001;华东理工大学理学院,上海,200237 |
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| 摘 要： | 采用基于第一性原理的紧束缚近似线性muffin-tin轨道(TB-LMTO-ASA)的方法,在原子球近似的基础上计算了均匀掺杂的稀磁半导体(Ga1-xFex)As在各掺杂浓度下(x=1,1/2,1/4和1/8)的总能量,由能量最低原理得到其在各稳定点的晶格常数,磁性及相应态密度.计算结果表明了(Ga1-xFex)As的晶格常数随掺杂浓度的增大而减小,在各掺杂浓度下(除x=1)样品都是反铁磁态的,Fe 3d和As 4p之间杂化是引起样品电子结构和磁性变化的主要原因.
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| 关 键 词： | 稀磁半导体 电子结构 磁性 晶格常数 |
| 文章编号： | 1000-0364（2007）04-0805-05 |
| 收稿时间： | 2006/2/25 |
| 修稿时间： | 2006-02-25 |
First-principles studies for the electronic structures, magnetism and the stability of diluted magnetic semiconductors(Ga1-xFex)As |
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| YAN Yu-li,ZHAO Wen-jie,YANG Zhi,GE Gui-xian,LEI Xue-ling,WANG Qing-lin,LUO You-hua.First-principles studies for the electronic structures, magnetism and the stability of diluted magnetic semiconductors(Ga1-xFex)As[J].Journal of Atomic and Molecular Physics,2007,24(4):805-809. |
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| Authors: | YAN Yu-li ZHAO Wen-jie YANG Zhi GE Gui-xian LEI Xue-ling WANG Qing-lin LUO You-hua |
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| Institution: | 1. School of Physics and Information Optoelectronics, Henan University, Kaifeng 475001, China; 2. School of Science, East China University of Science and Technology, Shanghai 200237, China |
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| Abstract: | The electronic structures magnetism and the stability of diluted magnetic semiconductors(Ga1-x,Fex) As(x=1,1/2,1/4 and 1/8) are investigated using the first principle.The results show the effect of varying Fe concentration on the lattice constants,magnetic and stable properties.The hybridization of As 4p and Fe 3d orbital maybe the main reason that the changs of the magnetic and the electronic structures of diluted magnetic semiconductor. |
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| Keywords: | diluted magnetic semiconductor electronic structures lattice constants magnetism |
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