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

Lingping Xiao (), Xiaobin Li and Xue Yang
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Lingping Xiao: Jiangxi Science and Technology Normal University
Xiaobin Li: Jiangxi University of Technology
Xue Yang: Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences

The European Physical Journal B: Condensed Matter and Complex Systems, 2018, vol. 91, issue 5, 1-7

Abstract: 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.

Keywords: Solid; State; and; Materials (search for similar items in EconPapers)
Date: 2018
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DOI: 10.1140/epjb/e2018-80684-9

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