Structural and thermodynamic properties of wurtzite-type aluminium nitride from first-principles calculations
文献类型：期刊论文
| 作者 | Y. L. Wang ; Q. Ai ; X. R. Chen ; L. C. Cai |
| 刊名 | Chinese Physics
 |
| 出版日期 | 2007 |
| 卷号 | 16期号:12页码:3783-3789 |
| 关键词 | thermodynamic property generalized gradient approximation (GGA) w-AIN electronic-structure elastic-constants plane-wave phase gan pressure aln semiconductors transition stability |
| ISSN号 | 1009-1963 |
| 中文摘要 | The lattice parameter, bulk modulus and its pressure derivative of the wurtzite-type aluminium nitride (w-AIN) are investigated by using the Cambridge Serial Total Energy Package (CASTEP) program in the framework of Density Functional Theory (DFT). The calculated results are in good agreement with the available experimental data and other theoretical results. Through the quasi-harmonic Debye model, the dependences of the normalized lattice parameters a/a(0) and c/c(0), axial ratio c/a, normalized primitive-cell volume V/V-0, Debye temperature Theta(D) and heat capacity C-V on pressure P and temperature T are obtained. It is found that the interlayer covalent interactions (Al-N bonds) are more (even a little) sensitive to temperature and pressure than intralayer ones (N-N bonds), which gives rise to a little lattice anisotropy in the w-AIN. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/33885]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 推荐引用方式 GB/T 7714 | Y. L. Wang,Q. Ai,X. R. Chen,et al. Structural and thermodynamic properties of wurtzite-type aluminium nitride from first-principles calculations[J]. Chinese Physics,2007,16(12):3783-3789. |
| APA | Y. L. Wang,Q. Ai,X. R. Chen,&L. C. Cai.(2007).Structural and thermodynamic properties of wurtzite-type aluminium nitride from first-principles calculations.Chinese Physics,16(12),3783-3789. |
| MLA | Y. L. Wang,et al."Structural and thermodynamic properties of wurtzite-type aluminium nitride from first-principles calculations".Chinese Physics 16.12(2007):3783-3789. |
入库方式： OAI收割
来源：金属研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。