Ab Initio Study of Structural and Electronic Properties of Hexagonal BC2N
LUO Xiao-Guang1, LIU Zhong-Yuan1, GUO Xiao-Ju1, HE Ju-Long1, YU Dong-Li1, TIAN Yong-Jun1, SUN Jian2, WANG Hui-Tian2
1State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004
2National Laboratory of Solid State Microstructures and Department of Physics, Nanjing University, Nanjing 210093
Ab Initio Study of Structural and Electronic Properties of Hexagonal BC2N
LUO Xiao-Guang1;LIU Zhong-Yuan1;GUO Xiao-Ju1;HE Ju-Long1;YU Dong-Li1;TIAN Yong-Jun1;SUN Jian2;WANG Hui-Tian2
1State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004
2National Laboratory of Solid State Microstructures and Department of Physics, Nanjing University, Nanjing 210093
Abstract： We investigate hexagonal BC2N in graphite unit cells using the first-principles method and calculate the total energies, lattice parameters, and electronic band structures after full relaxation. It is shown that stable hexagonal BC2N should be stacked sequentially with one graphite layer and one h-BN layer. The density of states indicates that this structure should have metallicity.
LUO Xiao-Guang;LIU Zhong-Yuan;GUO Xiao-Ju;HE Ju-Long;YU Dong-Li;TIAN Yong-Jun;SUN Jian;WANG Hui-Tian. Ab Initio Study of Structural and Electronic Properties of Hexagonal BC2N[J]. 中国物理快报, 2006, 23(8): 2175-2178.
LUO Xiao-Guang, LIU Zhong-Yuan, GUO Xiao-Ju, HE Ju-Long, YU Dong-Li, TIAN Yong-Jun, SUN Jian, WANG Hui-Tian. Ab Initio Study of Structural and Electronic Properties of Hexagonal BC2N. Chin. Phys. Lett., 2006, 23(8): 2175-2178.
2006, Vol. 23 
