| Original Articles |
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Electronic Structures of the Filled Tetrahedral Semiconductor
LiMgN with a Zincblende-Type Structure |
| LI Hui-Ping1;HOU Zhu-Feng1;HUANG Mei-Chun1,2;ZHU Zi-Zhong1 |
| 1Department of Physics Xiamen University, Xiamen 361005
2CCAST (World Laboratory), PO Box 8730, Beijing 100080 |
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| Cite this article: |
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LI Hui-Ping, HOU Zhu-Feng, HUANG Mei-Chun et al 2003 Chin. Phys. Lett. 20 114-116 |
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Abstract An ab initio method with mixed-basis norm-conserving non-local
pseudo-potentials has been employed to investigate the electronic structures of LiMgN. The band structure, electronic density of states and charge density contour plot of LiMgN are also presented. By the calculation, we have found that LiMgN with a zinc-blende-type structure was an indirect gap semiconductor, and the value of indirect (Γ - X) energy band gap under the local density approximation was 2.97 eV. In addition, the strong covalent character for Li-N and Mg-N has also been found in LiMgN.
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| Keywords:
71.15.Mb
71.20.Nr
71.15.Dx
71.15.Nc
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Published: 01 January 2003
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| PACS: |
71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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71.20.Nr
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(Semiconductor compounds)
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71.15.Dx
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(Computational methodology (Brillouin zone sampling, iterative diagonalization, pseudopotential construction))
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71.15.Nc
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(Total energy and cohesive energy calculations)
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