First-principles calculations of structure and high pressure phase transition in gallium nitride
文献类型：期刊论文
| 作者 | L. N. Tan ; C. E. Hu ; B. R. Yu ; X. R. Chen |
| 刊名 | Chinese Physics
 |
| 出版日期 | 2007 |
| 卷号 | 16期号:12页码:3772-3776 |
| 关键词 | transition phase generalized gradient approximation GaN generalized gradient approximation density-functional calculations iii-v nitrides thermodynamic properties elastic-constants epitaxial-growth 001 silicon gan inn simulation |
| ISSN号 | 1009-1963 |
| 中文摘要 | The phase transitions of semiconductor GaN from the Wurtzite (WZ) structure and the zinc-blende (ZB) structure to the rocksalt (RS) structure are investigated by using the first-principles plane-wave pseudopotential density functional method combined with the ultrasoft pseudopotential scheme in the generalized gradient approximation (GGA) correction. It is found that the phase transitions from the WZ structure and the ZB structure to the RS structure occur at pressures of 46.1 GPa and 45.2 GPa, respectively. The lattice parameters, bulk moduli and their pressure derivatives of these structures of GaN are also calculated. Our results are consistent with available experimental and other theoretical results. The dependence of the normalized formula-unit volume V/V-0 on pressure P is also successfully obtained. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/33825]  |
| 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 | L. N. Tan,C. E. Hu,B. R. Yu,et al. First-principles calculations of structure and high pressure phase transition in gallium nitride[J]. Chinese Physics,2007,16(12):3772-3776. |
| APA | L. N. Tan,C. E. Hu,B. R. Yu,&X. R. Chen.(2007).First-principles calculations of structure and high pressure phase transition in gallium nitride.Chinese Physics,16(12),3772-3776. |
| MLA | L. N. Tan,et al."First-principles calculations of structure and high pressure phase transition in gallium nitride".Chinese Physics 16.12(2007):3772-3776. |
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。