Electronic band structures of filled tetrahedral semiconductor LiMgP and zinc-blende AlP

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	Electronic band structures of filled tetrahedral semiconductor LiMgP and zinc-blende AlP
	L. H. Yu; K. L. Yao; Z. L. Liu
	2005
发表期刊	Solid State Communications
ISSN	0038-1098
卷号	135 期号:1-2 页码:124-128
摘要	The band structures of the filled tetrahedral semiconductor LiMgP and zinc-blende AIP were studied using the full potential linearized augmented plane wave method (FP-LAPW). The conduction band modifications of LiMgP, compared to its 'parent' zinc-blende analog AIP, are discussed. It was found that the conduction band valleys of LiMgP follow the X-T-L ordering of increasing energy for both alpha (Li+ near the anion) and beta(Li+ near the cation) phases, whereas AIP has the X-L-F ordering, and the differences between the direct (Gamma-Gamma) and indirect (Gamma-X) gaps decrease in the alpha and beta-LiMgP, compared to AIR The interstitial insertion of closed-shell Li+ ion is a possible method to change the direct-indirect gap nature, but the 'interstitial insertion rule' cannot be applied in predicting all conduction band modifications of LiMgP, relative to AIR The total energy calculations show the a phase to be more stable than the 0 phase for LiMgP. (c) 2005 Elsevier Ltd. 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	Semi Conductors Electronic Band Structure Fp-lapw Method Gap Liznas Growth
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WOS记录号	WOS:000229996300027
引用统计	被引频次：37[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/321006/35186
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 band structures of filled tetrahedral semiconductor LiMgP and zinc-blende AlP[J]. Solid State Communications,2005,135(1-2):124-128.
APA	L. H. Yu,K. L. Yao,&Z. L. Liu.(2005).Electronic band structures of filled tetrahedral semiconductor LiMgP and zinc-blende AlP.Solid State Communications,135(1-2),124-128.
MLA	L. H. Yu,et al."Electronic band structures of filled tetrahedral semiconductor LiMgP and zinc-blende AlP".Solid State Communications 135.1-2(2005):124-128.