Abstract
A novel phase of boron nitride m-BN is proposed in this work. The elastic anisotropy, structural properties, mechanical properties and electronic properties of m-BN are investigated. First, m-BN is a wide and indirect band-gap semiconductor material, and the Fermi level and band gap are not sensitive to the effect of pressure. The bulk modulus of m-BN is 329 GPa, which is smaller than that of Pbca-BN and c-BN, but the Young's modulus and shear modulus of m-BN are greater than that of Pbca-BN. In addition, m-BN exhibits elastic anisotropy in bulk modulus, shear modulus, and Young's modulus. Almost all the ratios of the maximum and minimum values of Young's modulus and shear modulus for m-BN increase with increasing pressure. In addition, the elastic anisotropy of m-BN in the anisotropy of the bulk modulus along the a-axis ABa and A1 and A3 (shear anisotropic factors) increases with increasing pressure, while the anisotropy of m-BN in the bulk modulus along the a-axis ABa and A2 (shear anisotropic factor) decreases with increasing pressure.
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