Structural, thermodynamic and electronic properties of zinc-blende AlN from first-principles calculations
文献类型：期刊论文
| 作者 | W. Zhang ; Y. Cheng ; J. Zhu ; X. R. Chen |
| 刊名 | Chinese Physics B
 |
| 出版日期 | 2009 |
| 卷号 | 18期号:3页码:1207-1213 |
| 关键词 | local density approximation (LDA) thermodynamic properties band structure AlN iii-v nitrides elastic-constants molecular-dynamics ab-initio gan phase pressure inn bn semiconductors |
| ISSN号 | 1674-1056 |
| 中文摘要 | Structural, thermodynamic and electronic properties of zinc-blende AlN under pressure are investigated by first-principles calculations based on the plane-wave basis set. Through the analysis of enthalpy variation of AlN in the zinc-blende (ZB) and the rock-salt (RS) structures with pressure, we find the phase transition of AlN from ZB to RS structure occurs at 6.7 GPa. By using the quasi-harmonic Debye model, we obtain the heat capacity C(V), Debye temperature Theta(D), Gruneisen parameter gamma and thermal expansion coefficient alpha. The electronic properties including fundamental energy gaps and hydrostatic deformation potentials are investigated and the dependence of energy gaps on pressure is analysed. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://210.72.142.130/handle/321006/32568]  |
| 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 | W. Zhang,Y. Cheng,J. Zhu,et al. Structural, thermodynamic and electronic properties of zinc-blende AlN from first-principles calculations[J]. Chinese Physics B,2009,18(3):1207-1213. |
| APA | W. Zhang,Y. Cheng,J. Zhu,&X. R. Chen.(2009).Structural, thermodynamic and electronic properties of zinc-blende AlN from first-principles calculations.Chinese Physics B,18(3),1207-1213. |
| MLA | W. Zhang,et al."Structural, thermodynamic and electronic properties of zinc-blende AlN from first-principles calculations".Chinese Physics B 18.3(2009):1207-1213. |
入库方式： OAI收割
来源：金属研究所
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