Prediction of a sandwichlike conducting superhard boron carbide: First-principles calculations

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	Prediction of a sandwichlike conducting superhard boron carbide: First-principles calculations
	Z. Y. Liu; J. L. He; J. Yang; X. J. Guo; H. Sun; H. T. Wang; E. Wu; Y. J. Tian
	2006
发表期刊	Physical Review B
ISSN	1098-0121
卷号	73 期号:17
摘要	Our first principles calculations predict a tetragonal BC3 (t-BC3) phase originating from the cubic diamond structure. The t-BC3 structure is formed by alternately stacking sequence of metallic CBC and insulating CCC blocks, exhibiting a sandwichlike metal and/or insulator layered structure with the anisotropic conductivity on the basal planes formed by the metallic CBC blocks. Its stability has been confirmed by our calculations of the total energy, elastic constants, and phonon frequencies. A low critical pressure of similar to 4 GPa for a synthesis of the t-BC3 from the graphitelike BC3 (g-BC3) is expected.
部门归属	yanshan univ, state key lab metastable sci & technol, qinhuangdao 066004, peoples r china. shanghai jiao tong univ, dept phys, shanghai 200030, peoples r china. nanjing univ, natl lab solid state microstruct, nanjing 210093, peoples r china. chinese acad sci, shenyang natl lab mat sci, shenyang 110016, peoples r china.;liu, zy (reprint author), yanshan univ, state key lab metastable sci & technol, qinhuangdao 066004, peoples r china;fhcl@ysu.edu.cn
关键词	Structural-properties Carbon Nitride Approximation Beta-c3n4 Diamond Solids Films Bc3
URL	查看原文
WOS记录号	WOS:000237950200001
引用统计	被引频次：50[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/321006/34376
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	Z. Y. Liu,J. L. He,J. Yang,et al. Prediction of a sandwichlike conducting superhard boron carbide: First-principles calculations[J]. Physical Review B,2006,73(17).
APA	Z. Y. Liu.,J. L. He.,J. Yang.,X. J. Guo.,H. Sun.,...&Y. J. Tian.(2006).Prediction of a sandwichlike conducting superhard boron carbide: First-principles calculations.Physical Review B,73(17).
MLA	Z. Y. Liu,et al."Prediction of a sandwichlike conducting superhard boron carbide: First-principles calculations".Physical Review B 73.17(2006).