Structural, elastic, and electronic properties of BC12 carbon under pressure

Abstract

The crystal structure, mechanical, elastic anisotropy in shear modulus, Young’s modulus and Poisson’s ratio, electronic band structures and X-ray diffraction (XRD) pattern of BC12 carbon are investigated by density functional theory. The elastic anisotropy calculations show that BC12 carbon has smaller anisotropy in Young's modulus, and shear modulus than that of Poisson's ratio. The elastic anisotropy in the shear modulus, Young's modulus, and Poisson's ratio is almost unchanged. The band structure calculations reveal that BC12 carbon is a direct band gap semiconductor material at ambient pressure, and it maintains the direct band gap semiconductor property up to 100 GPa. In addition, it is found that the diffraction angles of the same diffraction peak slightly increase with increasing pressure through the X-ray diffraction (XRD) pattern.