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Investigation on the electrical and optical properties of forsterite Mg2SiO4 under pressure up to 30 GPa
Molecular Simulation ( IF 2.1 ) Pub Date : 2020-07-03 , DOI: 10.1080/08927022.2020.1714611
Xiaohong Yang 1 , Qinghua Zhan 1
Affiliation  

ABSTRACT We report first-principles studies the structural, electronic, and optical properties of the forsterite Mg2SiO4 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 Mg2SiO4 undergoes anisotropic compression. Meanwhile, the pressure dependence of the electronic band structure, density of states and partial density of states of forsterite Mg2SiO4 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 Mg2SiO4 undergo a blue shift with increasing pressure.

中文翻译:

镁橄榄石 Mg2SiO4 在高达 30 GPa 压力下的电学和光学性质研究

摘要 我们报告了正交结构镁橄榄石 Mg2SiO4 的结构、电子和光学性质的第一性原理研究,包括结构参数、能带结构、态密度和高达 30 GPa 的光学常数的压力依赖性。晶格参数的非均匀压力依赖性也可能意味着镁橄榄石 Mg2SiO4 经历各向异性压缩。同时,给出了镁橄榄石Mg2SiO4高达30 GPa的电子能带结构、态密度和部分态密度的压力依赖性。此外,还介绍了高压下介电函数、吸收系数 ( )、反射率 ( ) 和折射率实部 ( ) 的演变。根据我们的工作,
更新日期:2020-07-03
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