First-principles study on the lonsdaleite phases of C, Si and Ge
文献类型：期刊论文
| 作者 | S. Q. Wang ; H. Q. Ye |
| 刊名 | Journal of Physics-Condensed Matter
 |
| 出版日期 | 2003 |
| 卷号 | 15期号:12页码:L197-L202 |
| 关键词 | diamond hexagonal silicon total-energy calculations plane-wave electronic-structure pseudopotentials semiconductors germanium pressure microscopy defects |
| ISSN号 | 0953-8984 |
| 中文摘要 | Crystalline C, Si and Ge in a lonsdaleite (hexagonal diamond) structure are studied by plane-wave pseudopotential calculations in the scheme of density-functional theory and the local density approximation. The same calculations with generalized gradient corrections and also for the cubic diamond phases of these elements are also performed for comparison. Our results show that the bulk moduli are quite similar between the diamond and lonsdaleite polytypes of these elements. The theoretical bulk modulus of lonsdaleite C is 0.2-0.3% higher than diamond. It is expected to replace diamond as the hardest material in the world. The LDA result shows lonsdaleite Ge as a semimetal for its zero band gap at its Gamma point. Considering the exchange-correlation energy correction, it is estimated that lonsdaleite Ge is a semiconductor with a small direct band gap. |
| 原文出处 | |
| 公开日期 | 2012-04-14 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/36057]  |
| 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. First-principles study on the lonsdaleite phases of C, Si and Ge[J]. Journal of Physics-Condensed Matter,2003,15(12):L197-L202. |
| APA | S. Q. Wang,&H. Q. Ye.(2003).First-principles study on the lonsdaleite phases of C, Si and Ge.Journal of Physics-Condensed Matter,15(12),L197-L202. |
| MLA | S. Q. Wang,et al."First-principles study on the lonsdaleite phases of C, Si and Ge".Journal of Physics-Condensed Matter 15.12(2003):L197-L202. |
入库方式： OAI收割
来源：金属研究所
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