Abstract
Based on density function theory with the ultrasoft pseudopotential scheme in the frame of the local density approximation and the generalized gradient approximation, we have systematically studied the structural stability, elastic properties, and mechanical properties of BCN compound with Imm2 and I4¯m2 phases. It was found that Imm2 and I4¯m2 phases are both mechanically stable. Imm2 phase is a direct semiconductor with bandgap of 2.54eV, whereas I4¯m2 phase is an indirect semiconductor with bandgap of 0.45eV. The bulk modulus, shear modulus, Young’s modulus, Poisson’s ratio and Debye temperature have been calculated. For Imm2 (I4¯m2) phase, the bulk modulus, shear modulus, Young’s modulus and Debye temperature are 365GPa (345GPa), 394GPa (358GPa), 839GPa (798GPa) and 1925K (1841K).
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