Orthorhombic carbon allotrope of compressed graphite: Ab initio calculations

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	Orthorhombic carbon allotrope of compressed graphite: Ab initio calculations
	Wang, JT ; Chen, CF ; Kawazoe, Y
刊名	PHYSICAL REVIEW B
	2012
卷号	85 期号:3
关键词	X-RAY-DIFFRACTION HIGH-PRESSURE HEXAGONAL DIAMOND TRANSPARENT PHASE ROOM-TEMPERATURE TRANSFORMATION GPA
ISSN号	1098-0121
通讯作者	Wang, JT (reprint author), Chinese Acad Sci, Beijing Natl Lab Condensed Matter Phys, Inst Phys, Beijing 100190, Peoples R China.
中文摘要	We identify by ab initio calculations an orthorhombic carbon (O-carbon) in Pbam (D-2h(9)) symmetry for compressed graphite in AA stacking, which is formed via a distinct one-layer by one-layer slip and buckling mechanism along the [210] direction. It is dynamically stable and energetically more favorable than other known compressed graphite phases, albeit its slightly higher kinetic barrier. The O-carbon is comparable to diamond in ultralow compressibility, has a band gap wider than that of diamond, and is compatible with experimental x-ray diffraction data. The present results offer insights for understanding the complex structural landscape of compressed graphite and the versatile nature of carbon in forming a rich variety of structures under pressure.
收录类别	SCI
资助信息	NSFC [10974230]; CAS [KJCX2-YW-W22]; DOE [DE-FC52-06NA27684]
语种	英语
公开日期	2013-09-24
内容类型	期刊论文
源URL	[http://ir.iphy.ac.cn/handle/311004/50494]
专题	物理研究所_物理所公开发表论文_物理所公开发表论文_期刊论文
推荐引用方式 GB/T 7714	Wang, JT,Chen, CF,Kawazoe, Y. Orthorhombic carbon allotrope of compressed graphite: Ab initio calculations[J]. PHYSICAL REVIEW B,2012,85(3).
APA	Wang, JT,Chen, CF,&Kawazoe, Y.(2012).Orthorhombic carbon allotrope of compressed graphite: Ab initio calculations.PHYSICAL REVIEW B,85(3).
MLA	Wang, JT,et al."Orthorhombic carbon allotrope of compressed graphite: Ab initio calculations".PHYSICAL REVIEW B 85.3(2012).