First-principles calculations for transition phase and thermodynamic properties of GaAs
文献类型：期刊论文
| 作者 | L. Y. Lu ; X. R. Chen ; B. R. Yu ; Q. Q. Gou |
| 刊名 | Chinese Physics
 |
| 出版日期 | 2006 |
| 卷号 | 15期号:4页码:802-806 |
| 关键词 | transition phase thermodynamic properties GaAs high-pressure iii-v structural-properties electronic-structure molecular-dynamics gallium-arsenide semiconductors simulation stability alas |
| ISSN号 | 1009-1963 |
| 中文摘要 | The transition phase of GaAs from the zincblende (ZB) structure to the rocksalt (RS) structure is investigated by ab initio plane-wave pseudopotential density functional theory method, and the thermodynamic properties of the ZB and RS structures are obtained through the quasi-harmonic Debye model. It is found that the transition from the ZB structure to the RS structure occurs at the pressure of about 16.3 GPa, this fact is well consistent with the experimental data and other theoretical results. The dependences of the relative volume V/V-0 on the pressure P, the Debye temperature Theta and specific heat C-V on the pressure P, as well as the specific beat C-V on the temperature T are also obtained Successfully. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/34382]  |
| 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. Y. Lu,X. R. Chen,B. R. Yu,et al. First-principles calculations for transition phase and thermodynamic properties of GaAs[J]. Chinese Physics,2006,15(4):802-806. |
| APA | L. Y. Lu,X. R. Chen,B. R. Yu,&Q. Q. Gou.(2006).First-principles calculations for transition phase and thermodynamic properties of GaAs.Chinese Physics,15(4),802-806. |
| MLA | L. Y. Lu,et al."First-principles calculations for transition phase and thermodynamic properties of GaAs".Chinese Physics 15.4(2006):802-806. |
入库方式： OAI收割
来源：金属研究所
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