| Electronic Structures of the Filled Tetrahedral Semiconductor Li3AlN2 |
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| 引用本文： | 马春兰 潘涛. Electronic Structures of the Filled Tetrahedral Semiconductor Li3AlN2[J]. 中国物理快报, 2006, 23(1): 186-188 |
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| 作者姓名： | 马春兰 潘涛 |
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| 作者单位： | Department of Applied Physics, University of Science and Technology of Suzhou, Suzhou 215009 |
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| 基金项目： | Supported by the University Foundation of University of Science and Technology of Suzhou under Grant No 030444201. |
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| 摘 要： | The first-principles total energy calculations with the local density approximation （LDA） and the plane wave pseudopotential method are employed to investigate the structural properties and electronic structures of Li3AlN2. The calculated lattice constants and internal coordination of atoms agree well with the experimental results. Detailed studies of the electronic structure and the charge-density redistribution reveal the features of the strong ionicity bonding of Al-N and Al-Li, and strong hybridizations between Li and N in Li3AlN2. Our band structure calculation verifies Li3AlN2 is a direct gap semiconductor with the LDA gap value of about 2.97eV and transition at Г.
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| 关 键 词： | 电子结构 填充四面体半导体 Li3AlN2 能量计算 半导体物理学 |
| 收稿时间： | 2005-10-27 |
| 修稿时间： | 2005-10-27 |
Electronic Structures of the Filled Tetrahedral Semiconductor Li3AlN2 |
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| MA Chun-Lan, PAN Tao. Electronic Structures of the Filled Tetrahedral Semiconductor Li3AlN2[J]. Chinese Physics Letters, 2006, 23(1): 186-188 |
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| Authors: | MA Chun-Lan PAN Tao |
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