Eur. Phys. J. B (2018) 91: 85
https://doi.org/10.1140/epjb/e2018-80684-9

Regular Article

Electronic and optical properties of Fe₂SiO₄ under pressure effect: ab initio study

¹ Jiangxi Science and Technology Normal University, Nanchang 330013, P.R. China
² Jiangxi University of Technology, Nanchang 330098, P.R. China
³ Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031, P.R. China

^a e-mail: xiaolingping1982@163.com

Received: 5 December 2017
Received in final form: 13 March 2018
Published online: 17 May 2018

Abstract

We report first-principles studies the structural, electronic, and optical properties of the Fe₂SiO₄ fayalite in orthorhombic structure, including pressure dependence of structural parameters, band structures, density of states, and optical constants up to 30 GPa. The calculated results indicate that the linear compressibility along b axis is significantly higher than a and c axes, which is in agreement with earlier work. Meanwhile, the pressure dependence of the electronic band structure, density of states and partial density of states of Fe₂SiO₄ fayalite up to 30 GPa were presented. Moreover, the evolution of the dielectric function, absorption coefficient (α(ω)), reflectivity (R(ω)), and the real part of the refractive index (n(ω)) at high pressure are also presented.