| 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 | |
| Source Publication | Applied Physics Letters
 |
| ISSN | 0003-6951 |
| Volume | 99Issue:3 |
| Abstract | 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] |
| description.department | [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 |
| Keyword | Total-energy Calculations Wave Basis-set High-pressure Graphite Temperature Hardness Diamond |
| URL | 查看原文 |
| WOS ID | WOS:000293679000018 |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/30603 |
| Collection | 中国科学院金属研究所 |
| Recommended Citation 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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