First-Principles Study of Structural and Electronic Properties of Layered B2 CN Crystals
WU Qing-Hua, HU Qian-Ku, LUO Xiao-Guang, YU Dong-Li, LI Dong-Chun, HE Ju-Long
State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004
First-Principles Study of Structural and Electronic Properties of Layered B2 CN Crystals
WU Qing-Hua;HU Qian-Ku;LUO Xiao-Guang;YU Dong-Li;LI Dong-Chun;HE Ju-Long
State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004
关键词 ：
71.15.Mb ,
81.05.Zx ,
71.20.-b
Abstract ： Based on the hexagonal BN structure, six possible layered B2 CN 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 B2 CN-V configuration with AA stacking sequence is the most stable among the six B2 CN layered structures. The characteristics of electronic structures indicate that the B2 CN-V shows metallicity, which mainly comes from -B1--C--B1--C- chains.
Key words ：
71.15.Mb
81.05.Zx
71.20.-b
出版日期: 2007-01-01
:
71.15.Mb
(Density functional theory, local density approximation, gradient and other corrections)
81.05.Zx
(New materials: theory, design, and fabrication)
71.20.-b
(Electron density of states and band structure of crystalline solids)
引用本文:
WU Qing-Hua;HU Qian-Ku;LUO Xiao-Guang;YU Dong-Li;LI Dong-Chun;HE Ju-Long. First-Principles Study of Structural and Electronic Properties of Layered B2 CN Crystals[J]. 中国物理快报, 2007, 24(1): 180-183.
2 CN Crystals. Chin. Phys. Lett., 2007, 24(1): 180-183.
链接本文:
https://cpl.iphy.ac.cn/CN/
或
https://cpl.iphy.ac.cn/CN/Y2007/V24/I1/180
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2007, Vol. 24 
