Prediction of a Low-Dense BC2N Phase

• 来源期刊: 中国物理快报（英文版）
• 年，卷（期）: 2011,（5）
• 页码范围: 202-205
• 页数: 4页
• 语种: 英文
• DOI: 10.1088/0256-307X/28/5/057101

摘要

We predict a low-dense phase of ternary boron-carbon-nitrogen compound with a cubic symmetry,named as ldBC2N.Crystal and electronic structures are studied by the ab initio pseudopotential density functional method.Lattice constant,electronic band structure and density of state as well as the phonon spectrum of ld-BC2N are calculated.Our results show that ld-BC2N is an indirect gap semiconductor with a band gap of 3.6eV,a theoretical Vickers hardness of 67.5 GPa and the bulk modulus of 280 GPa suggest that ld-BC2N is a superhard materialwhich has low elastic moduli and high hardness compared with cubic BN.