First-principles study of B2CN crystals deduced from the diamond structure

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	First-principles study of B2CN crystals deduced from the diamond structure
	J. L. He; L. C. Guo; E. Wu; X. G. Luo; Y. J. Tian
	2004
发表期刊	Journal of Physics-Condensed Matter
ISSN	0953-8984
卷号	16 期号:46 页码:8131-8138
摘要	An assumed B2CN crystal system containing seven possible diamond-structured configurations in boron-carbonitride B-C-N compounds has been studied by using an ab initio pseudopotential density functional method. After structural relaxation, the lattice constant, bulk modulus and shear modulus, and electronic band structures as well as the electron density of states are calculated for the derived B2CN structures. A unique type t-B2CN phase deduced from the diamond structure contains only B-N and B-C bonds in a tetragonal cell, and it has the lowest total energy and an electron-deficiency structure with non-vanishing density of states at the Fermi energy. Unlike diamond and c-BN, the t-B2CN phase may show metallicity.
部门归属	yanshan univ, key lab metastable mat sci & technol, qinhuangdao 066004, peoples r china. shenyang natl lab mat sci, shenyang 110016, peoples r china.;he, jl (reprint author), yanshan univ, key lab metastable mat sci & technol, qinhuangdao 066004, peoples r china;fhcl@ysu.edu.cn
关键词	Cubic Boron-nitride High-pressure Heterodiamond Bc2n Crystallization Temperature Phases
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/35369
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	J. L. He,L. C. Guo,E. Wu,et al. First-principles study of B2CN crystals deduced from the diamond structure[J]. Journal of Physics-Condensed Matter,2004,16(46):8131-8138.
APA	J. L. He,L. C. Guo,E. Wu,X. G. Luo,&Y. J. Tian.(2004).First-principles study of B2CN crystals deduced from the diamond structure.Journal of Physics-Condensed Matter,16(46),8131-8138.
MLA	J. L. He,et al."First-principles study of B2CN crystals deduced from the diamond structure".Journal of Physics-Condensed Matter 16.46(2004):8131-8138.