Electronic Structures of the Filled Tetrahedral Semiconductor LiMgN with a Zincblende-Type Structure

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 L...

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Bibliographic Details
Published inChinese physics letters Vol. 20; no. 1; pp. 114 - 116
Main Authors Hui-Ping, Li, Zhu-Feng, Hou, Mei-Chun, Huang, Zi-Zhong, Zhu
Format Journal Article
LanguageEnglish
Published IOP Publishing 01.01.2003
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Summary: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 zincblende-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.
ISSN:0256-307X
1741-3540
DOI:10.1088/0256-307X/20/1/334