Electronic structures of filled tetrahedral semiconductors LiMgN and LiZnN: conduction band distortion

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	Electronic structures of filled tetrahedral semiconductors LiMgN and LiZnN: conduction band distortion
	L. H. Yu; K. L. Yao; Z. L. Liu
	2004
发表期刊	Physica B-Condensed Matter
ISSN	0921-4526
卷号	353 期号:3-4 页码:278-286
摘要	The band structures of the filled tetrahedral semiconductors LiMgN and LiZnN, viewed as the zinc-blende (MgN)(-) and (ZnN)(-) lattices partially filled with He-like Li+ ion interstitials, were studied using the full-potential linearized augmented plane wave method (FP-LAPW) within density functional theory. The conduction band distortions of LiMgN and LiZnN, compared to their "parent" zinc-blende analog AlN and GaN, are discussed. It was found that the insertion of Li+ ions at the interstitial sites near the cation or anion pushes the conduction band minimum of the X point in the Brillouin zone upward, relative to that of the Gamma point, for both (MgN)- and (ZnN)- lattices (the valence band maximum is at Gamma for AlN, GaN, LiMgN, and LiZnN), which provides a method to convert a zinc-blende indirect gap semiconductor into a direct gap material, but the conduction band distortion of the beta phase (Li+ near the cation) is quite stronger than that of the alpha phase (Li+ near the anion). The total energy calculations show the alpha phase to be more stable than the beta phase for both LiMgN and LiZnN. The Li-N and Mg-N bonds exhibit a strong ionic character, whereas the Zn-N bond has a strong covalent character in LiMgN and LiZnN. (C) 2004 Elsevier B.V. All rights reserved.
部门归属	huazhong univ sci & technol, dept phys, wuhan 430074, peoples r china. huazhong univ sci & technol, state key lab laser technol, wuhan 430074, peoples r china. chinese acad sci, int ctr mat phys, shenyang 110015, peoples r china.;yu, lh (reprint author), huazhong univ sci & technol, dept phys, wuhan 430074, peoples r china;yulihua-wuhan@sohu.com
关键词	Fp-lapw Method Semiconductor Conduction Band Direct And inDirect bAnd Gap Zinc-blende Thin-films Gap Growth
URL	查看原文
WOS记录号	WOS:000226014700020
引用统计	被引频次：29[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/35692
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	L. H. Yu,K. L. Yao,Z. L. Liu. Electronic structures of filled tetrahedral semiconductors LiMgN and LiZnN: conduction band distortion[J]. Physica B-Condensed Matter,2004,353(3-4):278-286.
APA	L. H. Yu,K. L. Yao,&Z. L. Liu.(2004).Electronic structures of filled tetrahedral semiconductors LiMgN and LiZnN: conduction band distortion.Physica B-Condensed Matter,353(3-4),278-286.
MLA	L. H. Yu,et al."Electronic structures of filled tetrahedral semiconductors LiMgN and LiZnN: conduction band distortion".Physica B-Condensed Matter 353.3-4(2004):278-286.