Ab Initio Study of Structural and Electronic Properties of Hexagonal BC2N

• 来源期刊: 中国物理快报（英文版）
• 年，卷（期）: 2006,（8）
• 页码范围: 2175-2178
• 页数: 4页
• 语种: 英文

摘要

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.