Structural, anisotropic and electronic properties of C 96 under pressure

Mengjiang Xing (), Binhua Li, Zhengtao Yu and Qi Chen

The European Physical Journal B: Condensed Matter and Complex Systems, 2016, vol. 89, issue 1, 1-8

Abstract: An investigation of the structural, elastic, electronic and anisotropic properties of C 96 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 C 96 increase with pressure increasing. The anisotropy studies of Young’s modulus, shear modulus, Poisson’s ratio, Zener anisotropy index, the universal elastic anisotropy index A U and hardness show that C 96 exhibits a small anisotropy. The sound velocities, Debye temperature and band gap of C 96 under high pressure are also calculated. Copyright EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg 2016

Keywords: Solid State and Materials (search for similar items in EconPapers)
Date: 2016
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DOI: 10.1140/epjb/e2015-60601-8

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