Structural stability and optical properties of AlN explored by ab initio calculations
文献类型：期刊论文
| 作者 | Feng, Wenxia1; Cui, Shouxin1; Hu, Haiquan1; Zhao, Wei2 ; Gong, Zizheng3
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| 刊名 | PHYSICA B-CONDENSED MATTER
 |
| 出版日期 | 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 |
| 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. |
入库方式： OAI收割
来源：上海天文台
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