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

doi:10.1016/j.physb.2004.10.008

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	Electronic structures of filled tetrahedral semiconductors LiMgN and LiZnN: conduction band distortion
	Yu, LH ; Yao, KL ; Liu, ZL
通讯作者	Yu, LH(yulihua-wuhan@sohu.com)
	2004-12-15
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.
关键词	FP-LAPW method semiconductor conduction band direct and indirect band gap
DOI	10.1016/j.physb.2004.10.008
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:000226014700020
出版者	ELSEVIER SCIENCE BV
引用统计
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/81903
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 structures of filled tetrahedral semiconductors LiMgN and LiZnN: conduction band distortion[J]. PHYSICA B-CONDENSED MATTER,2004,353(3-4):278-286.
APA	Yu, LH,Yao, KL,&Liu, ZL.(2004).Electronic structures of filled tetrahedral semiconductors LiMgN and LiZnN: conduction band distortion.PHYSICA B-CONDENSED MATTER,353(3-4),278-286.
MLA	Yu, LH,et al."Electronic structures of filled tetrahedral semiconductors LiMgN and LiZnN: conduction band distortion".PHYSICA B-CONDENSED MATTER 353.3-4(2004):278-286.