Electronic, optical, and mechanical properties of superhard cold-compressed phases of carbon

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	Electronic, optical, and mechanical properties of superhard cold-compressed phases of carbon
	H. Y. Niu; P. Y. Wei; Y. Sun; X. Q. Chen; C. Franchini; D. Z. Li; Y. Y. Li
	2011
发表期刊	Applied Physics Letters
ISSN	0003-6951
卷号	99 期号:3
摘要	By means of standard and hybrid density functional theory, we analyzed the electronic, optical, and mechanical properties of the two discovered superhard orthorhombic (W) and monoclinic (M) phases of carbon, synthesized by cold compression. We demonstrated that both phases exhibit a transparent insulating behaviour with indirect band gaps of about 5.4 eV (W) and 4.5 eV (M), and highly isotropic optical spectra, substantially different to those of the related body centered tetragonal C(4) phase. The analysis of the elastic constants and Vickers hardness confirmed that these phases are as hard as the second hardest material c-BC(2)N (C) 201/ American Institute of Physics. [doi:10.1063/1.3610996]
部门归属	[niu, haiyang; wei, pengyue; sun, yan; chen, xing-qiu; franchini, cesare; li, dianzhong; li, yiyi] chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang, peoples r china. [franchini, cesare] univ vienna, fac phys, vienna, austria. [franchini, cesare] univ vienna, ctr computat mat sci, vienna, austria.;chen, xq (reprint author), chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang, peoples r china;xingqiu.chen@imr.ac.cn
关键词	Total-energy Calculations Wave Basis-set High-pressure Graphite Temperature Hardness Diamond
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WOS记录号	WOS:000293679000018
引用统计	被引频次：78[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/30603
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	H. Y. Niu,P. Y. Wei,Y. Sun,et al. Electronic, optical, and mechanical properties of superhard cold-compressed phases of carbon[J]. Applied Physics Letters,2011,99(3).
APA	H. Y. Niu.,P. Y. Wei.,Y. Sun.,X. Q. Chen.,C. Franchini.,...&Y. Y. Li.(2011).Electronic, optical, and mechanical properties of superhard cold-compressed phases of carbon.Applied Physics Letters,99(3).
MLA	H. Y. Niu,et al."Electronic, optical, and mechanical properties of superhard cold-compressed phases of carbon".Applied Physics Letters 99.3(2011).

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