Plane-wave pseudopotential study on mechanical and electronic properties for IV and III-V crystalline phases with zinc-blende structure
文献类型：期刊论文
| 作者 | S. Q. Wang ; H. Q. Ye |
| 刊名 | Physical Review B
 |
| 出版日期 | 2002 |
| 卷号 | 66期号:23 |
| 关键词 | ground-state properties ab-initio calculations microscopic theory lattice-dynamics sic polytypes bulk modulus semiconductors diamond gan transformation |
| ISSN号 | 1098-0121 |
| 中文摘要 | Norm conserving pseudopotentials have been generated for the light actinides (Th-Np) and the plane waves + pseudopotential formalism has been used to study their crystal structures at zero temperature as a function of pressure. The often complex alpha phases of these elements have been fully relaxed, and we have used a thorough treatment of spin-orbit coupling. The zero-pressure zero-temperature equilibrium volumes and bulk moduli are consistent with previous all-electron full-potential calculations, and, up to uranium, in excellent agreement with experiment. This is also the case for cell parameters and pressure-induced phase transitions. It is likely that, from neptunium on, a more careful treatment of electronic correlations and/or relativistic effects is necessary to reproduce the experimental data with the same precision. |
| 原文出处 | |
| 公开日期 | 2012-04-14 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/36435]  |
| 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 | S. Q. Wang,H. Q. Ye. Plane-wave pseudopotential study on mechanical and electronic properties for IV and III-V crystalline phases with zinc-blende structure[J]. Physical Review B,2002,66(23). |
| APA | S. Q. Wang,&H. Q. Ye.(2002).Plane-wave pseudopotential study on mechanical and electronic properties for IV and III-V crystalline phases with zinc-blende structure.Physical Review B,66(23). |
| MLA | S. Q. Wang,et al."Plane-wave pseudopotential study on mechanical and electronic properties for IV and III-V crystalline phases with zinc-blende structure".Physical Review B 66.23(2002). |
入库方式： OAI收割
来源：金属研究所
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