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Chalcopyrite polymorph for superhard BC2N
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DOI：10.1063/1.2361267.png)
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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 3.3 eV. The calculated Vickers hardness is about 72 GPa, which is very close to the measured hardness of c-BC2N (76 +/- 4 GPa). (c) 2006 American Institute of Physics.
Keyword:
CARBON NITRIDE
HIGH-PRESSURE
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3.6
论文数:
10.4W
被引数:
17.8W
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