Chalcopyrite polymorph for superhard BC2N
Chalcopyrite polymorph for superhard BC2N
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DOI：
10.1063/1.2361267
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发表时间：
2006-10
影响因子：
4
通讯作者：
Jian Sun;Xiang‐Feng Zhou;G. Qian;J. Chen;Ya-Xian Fan;Hui-Tian Wang;Xiaoju Guo;Julong He;Zhongyuan Liu;Yongjun Tian
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文献类型：
--
作者：
Jian Sun;Xiang‐Feng Zhou;G. Qian;J. Chen;Ya-Xian Fan;Hui-Tian Wang;Xiaoju Guo;Julong He;Zhongyuan Liu;Yongjun Tian
基于从头算赝势密度泛函方法，预测了潜在超硬碳氮化硼（BC2N）的黄铜矿结构。计算晶格常数、形成能、体积模量、能带结构和电子态密度。结果表明，该化合物是一种宽带隙半导体，直接带隙约为3.3eV。计算得到的维氏硬度约为72GPa，与c-BC2N的实测硬度（76±4GPa）非常接近。
A chalcopyrite structure is predicted for the potential superhard boron-carbonitride (BC2N), based on ab initio pseudopotential density functional method. Lattice constant, formation energy, bulk modulus, band structure, and electron density of states are calculated. The results show that this compound is a wide gap semiconductor with a direct band gap of about 3.3eV. The calculated Vickers hardness is about 72GPa, which is very close to the measured hardness of c-BC2N (76±4GPa).