Electronic Structures of the Filled Tetrahedral Semiconductor Li3 AlN2
MA Chun-Lan, PAN Tao
Department of Applied Physics, University of Science and Technology of Suzhou, Suzhou 215009
Electronic Structures of the Filled Tetrahedral Semiconductor Li3 AlN2
MA Chun-Lan;PAN Tao
Department of Applied Physics, University of Science and Technology of Suzhou, Suzhou 215009
关键词 ：
71.15.-m ,
71.20.-b ,
71.22.+i
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 Li3 AlN2 . 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 Li3 AlN2 . Our band structure calculation verifies Li3 AlN2 is a direct gap semiconductor with the LDA gap value of about 2.97eV and transition at G.
Key words ：
71.15.-m
71.20.-b
71.22.+i
出版日期: 2006-01-01
:
71.15.-m
(Methods of electronic structure calculations)
71.20.-b
(Electron density of states and band structure of crystalline solids)
71.22.+i
(Electronic structure of liquid metals and semiconductors and their Alloys)
引用本文:
MA Chun-Lan;PAN Tao. Electronic Structures of the Filled Tetrahedral Semiconductor Li3 AlN2 [J]. 中国物理快报, 2006, 23(1): 186-188.
3 AlN2 . Chin. Phys. Lett., 2006, 23(1): 186-188.
链接本文:
https://cpl.iphy.ac.cn/CN/
或
https://cpl.iphy.ac.cn/CN/Y2006/V23/I1/186
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