Eur. Phys. J. B (2016) 89: 9
https://doi.org/10.1140/epjb/e2015-60601-8

Regular Article

Structural, anisotropic and electronic properties of C₉₆ under pressure

Faculty of Information Engineering & Automation, Kunming University of Science and Technology, Kunming 650051, P.R. China

^a e-mail: mjxing168668@163.com

Received: 26 July 2015
Received in final form: 1 November 2015
Published online: 13 January 2016

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.