First-principles study on the lonsdaleite phases of C, Si and Ge

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	First-principles study on the lonsdaleite phases of C, Si and Ge
	S. Q. Wang ; H. Q. Ye
刊名	Journal of Physics-Condensed Matter
	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	://WOS:000184718500002
公开日期	2012-04-14
内容类型	期刊论文
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.