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Structural, Mechanical and Electronic Properties of o-BC6N

Ruijiao Jiang,Jianguo Zhang,Qun Wei,Minhua Xue

ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES（2019）

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Abstract
The mechanical and electronic properties of o-BC6N are studied by using first-principles calculations. The anisotropy studies of Young's modulus, shear modulus and Poisson's ratio show that o-BC6N exhibits a large anisotropy. Electronic structure study shows that o-BC6N presents metallicity under the conditions of zero and high pressure.
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Elastic Anisotropy,Elastic Properties,First-Principles Calculations
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