Structural, anisotropic and electronic properties of C96 under pressure

Mengjiang Xing (), Binhua Li, Zhengtao Yu and Qi Chen
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Mengjiang Xing: Faculty of Information Engineering & Automation, Kunming University of Science and Technology
Binhua Li: Faculty of Information Engineering & Automation, Kunming University of Science and Technology
Zhengtao Yu: Faculty of Information Engineering & Automation, Kunming University of Science and Technology
Qi Chen: Faculty of Information Engineering & Automation, Kunming University of Science and Technology

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

Abstract: 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 A U 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.

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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