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

doi:10.1016/j.ssc.2005.03.041

IMR OpenIR

	Electronic band structures of filled tetrahedral semiconductor LiMgP and zinc-blende AlP
	Yu, LH ; Yao, KL ; Liu, ZL
通讯作者	Yu, LH(yulihua-wuhan@sohu.com)
	2005-07-01
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.
关键词	semi conductors electronic band structure FP-LAPW method
DOI	10.1016/j.ssc.2005.03.041
收录类别	SCI
语种	英语
WOS研究方向	Physics
WOS类目	Physics, Condensed Matter
WOS记录号	WOS:000229996300027
出版者	PERGAMON-ELSEVIER SCIENCE LTD
引用统计
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/82858
通讯作者	Yu, LH
作者单位	1.Huazhong Univ Sci & Technol, Dept Phys, Wuhan 430074, Peoples R China 2.Huazhong Univ Sci & Technol, State Key Lab Laser Technol, Wuhan 430074, Peoples R China 3.Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110015, Peoples R China
推荐引用方式 GB/T 7714	Yu, LH,Yao, KL,Liu, ZL. Electronic band structures of filled tetrahedral semiconductor LiMgP and zinc-blende AlP[J]. SOLID STATE COMMUNICATIONS,2005,135(1-2):124-128.
APA	Yu, LH,Yao, KL,&Liu, ZL.(2005).Electronic band structures of filled tetrahedral semiconductor LiMgP and zinc-blende AlP.SOLID STATE COMMUNICATIONS,135(1-2),124-128.
MLA	Yu, LH,et al."Electronic band structures of filled tetrahedral semiconductor LiMgP and zinc-blende AlP".SOLID STATE COMMUNICATIONS 135.1-2(2005):124-128.