Investigation on the electrical and optical properties of forsterite Mg2SiO4 under pressure up to 30 GPa

We report first-principles studies the structural, electronic, and optical properties of the forsterite Mg 2 SiO 4 in orthorhombic structure, including pressure dependence of structural parameters, band structures, density of states, and optical constants up to 30 GPa. The non-uniform pressure depen...

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Bibliographic Details
Published in:Molecular simulation 2020-07, Vol.46 (11), p.805-811
Main Authors: Yang, Xiaohong, Zhan, Qinghua
Format: Article
Language:English
Subjects:
Absorptivity
density functional theory
Density of states
First principles
Forsterite
high pressure
Lattice parameters
Optical properties
Pressure dependence
Refractivity
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Summary:We report first-principles studies the structural, electronic, and optical properties of the forsterite Mg 2 SiO 4 in orthorhombic structure, including pressure dependence of structural parameters, band structures, density of states, and optical constants up to 30 GPa. The non-uniform pressure dependence of the lattice parameters may also mean that the forsterite Mg 2 SiO 4 undergoes anisotropic compression. Meanwhile, the pressure dependence of the electronic band structure, density of states and partial density of states of forsterite Mg 2 SiO 4 up to 30 GPa were presented. Moreover, the evolution of the dielectric function, absorption coefficient ( ), reflectivity ( ), and the real part of the refractive index ( ) at high pressure are also presented. According to our work, we found that the optical properties of forsterite Mg 2 SiO 4 undergo a blue shift with increasing pressure.
ISSN:0892-7022
1029-0435
DOI:10.1080/08927022.2020.1714611