Electronic structure of half-Heusler semiconductor LiBeN

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	Electronic structure of half-Heusler semiconductor LiBeN
	L. H. Yu; K. L. Yao; Z. L. Liu; Y. S. Zhang
	2007
发表期刊	Physics Letters A
ISSN	0375-9601
卷号	367 期号:4-5 页码:389-393
摘要	A new cubic half-Heusler structure LiBeN can be derived from the zinc-blende BN, and has a similar band structure to BN. The structural, elastic properties and band structures of LiBeN and zinc-blende BN were studied using the full potential augmented plane wave plus local orbitals method within density functional theory. The conduction band modifications of LiBeN, compared to its zinc-blende analog BN, were discussed. For both BN and LiBeN, the valence band top is at the I- point. For BN and alpha-LiBeN (Li+ near the anion), the conduction band minimum is at the X point. The beta-LiBeN (Li+ near the cation) has the conduction band minimum at the L point, due to the increase (decrease) of conduction band bottom energy at X (L) point, relative to I- point. The band gaps of LiBeN decrease compared to BN. The total energy calculations show the alpha phase to be more stable than the beta phase for LiBeN. (c) 2007 Elsevier B.V. All rights reserved.
部门归属	huazhong univ sci & technol, dept phys, 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	Semiconductor Electronic Band Structure First-principle Method Filled Tetrahedral Semiconductors Optical Band-gap Generalized Gradient Approximation Cubic Boron-nitride Elastic Properties Liznx x Growth Ultraviolet Stability Solids
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WOS记录号	WOS:000249000600026
引用统计	被引频次：14[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/321006/34008
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,et al. Electronic structure of half-Heusler semiconductor LiBeN[J]. Physics Letters A,2007,367(4-5):389-393.
APA	L. H. Yu,K. L. Yao,Z. L. Liu,&Y. S. Zhang.(2007).Electronic structure of half-Heusler semiconductor LiBeN.Physics Letters A,367(4-5),389-393.
MLA	L. H. Yu,et al."Electronic structure of half-Heusler semiconductor LiBeN".Physics Letters A 367.4-5(2007):389-393.