Structural, anisotropic and electronic properties of C96 under pressure

Abstract

An investigation of the structural, elastic, electronic and anisotropic properties of C96 under high pressure has been calculated using first-principles calculations based on density functional theory, as implemented in the Cambridge Serial Total Energy Package code. At elevated pressures, the elastic constants and shear modulus, Young’s modulus and Poisson’s ratio for C96 increase with pressure increasing. The anisotropy studies of Young’s modulus, shear modulus, Poisson’s ratio, Zener anisotropy index, the universal elastic anisotropy index AU and hardness show that C96 exhibits a small anisotropy. The sound velocities, Debye temperature and band gap of C96 under high pressure are also calculated.