Structural, thermodynamic and electronic properties of zinc-blende AlN from first-principles calculations |
| |
| Authors: | Zhang Wei Cheng Yan Zhu Jun Chen Xiang-Rong |
| |
| Affiliation: | Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China; International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016, China |
| |
| Abstract: | ![]()
Structural, thermodynamic and electronic properties of zinc-blendeAlN under pressure are investigated by first-principles calculationsbased on the plane-wave basis set. Through the analysis of enthalpyvariation of AlN in the zinc-blende (ZB) and the rock-salt (RS)structures with pressure, we find the phase transition of AlN fromZB to RS structure occurs at 6.7,GPa. By using the quasi-harmonicDebye model, we obtain the heat capacity $C_{V}$, Debye temperature$Th_{rm D}$, Gr"{u}neisen parameter $gamma $ and thermalexpansion coefficient $alpha $. The electronic properties includingfundamental energy gaps and hydrostatic deformation potentials areinvestigated and the dependence of energy gaps on pressure isanalysed. |
| |
| Keywords: | local density approximation(LDA) thermodynamic properties band structure AlN |
| 本文献已被 维普 等数据库收录！ |
| 点击此处可从《中国物理 B》浏览原始摘要信息 |
|
点击此处可从《中国物理 B》下载免费的PDF全文 |
|
