First-principles study of structural and electronic properties of layered B2CN crystals

被引：3
|
作者：
Wu Qing-Hua [1 ]
Hu Qian-Ku [1 ]
Luo Xiao-Guang [1 ]
Yu Dong-Li [1 ]
Li Dong-Chun [1 ]
He Ju-Long [1 ]
机构：
[1] Yanshan Univ, State Key Lab Metastable Mat Sci & Technol, Qinhuangdao 066004, Peoples R China
来源：
CHINESE PHYSICS LETTERS | 2007年 / 24卷 / 01期
关键词：
AB-INITIO CALCULATION; BORON-NITRIDE; LATTICE-DYNAMICS; CARBON; BC2N; SYSTEM; GPA;
D O I：
10.1088/0256-307X/24/1/049
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
Based on the hexagonal BN structure, six possible layered B2CN structures are constructed. Their total energies, lattice constants as well as electronic properties are calculated using the ab initio pseudopotential density functional method within the local density approximation. The calculated results show that the B2CN-V configuration with AA stacking sequence is the most stable among the six B2CN layered structures. The characteristics of electronic structures indicate that the B2CN-V shows metallicity, which mainly comes from -B1-C-B1-C- chains.
引用
收藏
页码：180 / 183
页数：4
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