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Electronic Structures of the Filled Tetrahedral Semiconductor Li3AlN2 |
| MA Chun-Lan;PAN Tao |
| Department of Applied Physics, University of Science and Technology of Suzhou, Suzhou 215009 |
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| Cite this article: |
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MA Chun-Lan, PAN Tao 2006 Chin. Phys. Lett. 23 186-188 |
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Abstract 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 G.
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| Keywords:
71.15.-m
71.20.-b
71.22.+i
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Published: 01 January 2006
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| PACS: |
71.15.-m
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(Methods of electronic structure calculations)
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71.20.-b
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(Electron density of states and band structure of crystalline solids)
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71.22.+i
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(Electronic structure of liquid metals and semiconductors and their Alloys)
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