Structural stability and optical properties of AlN explored by ab initio calculations

	Structural stability and optical properties of AlN explored by ab initio calculations
	Feng, Wenxia 1; Cui, Shouxin 1; Hu, Haiquan 1; Zhao, Wei2 ; Gong, Zizheng 3
刊名	PHYSICA B-CONDENSED MATTER
	2010-01-15
卷号	405 期号:2 页码:555-558
关键词	Phase transitions Electronic properties Optical properties
英文摘要	Pressure-induced structural phase transformations, electronic and optical properties of AlN are investigated by first-principles method based on the plane-wave basis set. The wurtzite (B4), zincblende (B3), rocksalt (B1), b-beta- Sn, NiAs, anti-NiAs, cinnabar, and simple cubic with 16-atom basis (SC16) phases of AlN have been considered. The calculations demonstrate that there exists a phase transition from B4 structure to B1 phase at the transition pressure of 12.7 GPa. Analysis of band structures suggests that the B4-AlN has a direct gap of 4.13 eV, while B1 phase become indirect under high pressure. The mechanism of these changes of band structures is analyzed. The positive pressure derivative of band gap energies for B1 phase might be due to the absence of d occupations in the valence bands. In addition, the imaginary parts of dielectric function for the polarization in the xy plane and average of the imaginary parts of dielectric function over three Cartesian directions were calculated. The origin of the spectral peaks was interpreted based on the electronic structure. Crown Copyright (C) 2009 Published by Elsevier B.V. All rights reserved.
WOS标题词	Science & Technology ; Physical Sciences
类目[WOS]	Physics, Condensed Matter
研究领域[WOS]	Physics
关键词[WOS]	III-V NITRIDES ; ROCK-SALT PHASE ; HIGH-PRESSURE ; ALUMINUM NITRIDE ; WURTZITE-TYPE ; 1ST-PRINCIPLES ; TRANSITION ; STATE
收录类别	SCI
语种	英语
WOS记录号	WOS:000273091900011
内容类型	期刊论文
源URL	[http://119.78.226.72/handle/331011/26368]
专题	上海天文台_天文地球动力学研究中心
作者单位	1.Liaocheng Univ, Sch Phys Sci & Informat Technol, Liaocheng 252059, Peoples R China 2.Chinese Acad Sci, Shanghai Astron Observ, Shanghai 200030, Peoples R China 3.Beijing Inst Spacecraft Environm Engn, Beijing 100049, Peoples R China
推荐引用方式 GB/T 7714	Feng, Wenxia,Cui, Shouxin,Hu, Haiquan,et al. Structural stability and optical properties of AlN explored by ab initio calculations[J]. PHYSICA B-CONDENSED MATTER,2010,405(2):555-558.
APA	Feng, Wenxia,Cui, Shouxin,Hu, Haiquan,Zhao, Wei,&Gong, Zizheng.(2010).Structural stability and optical properties of AlN explored by ab initio calculations.PHYSICA B-CONDENSED MATTER,405(2),555-558.
MLA	Feng, Wenxia,et al."Structural stability and optical properties of AlN explored by ab initio calculations".PHYSICA B-CONDENSED MATTER 405.2(2010):555-558.