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 ($\alpha \left(\omega \right)$), reflectivity ($R\left(\omega \right)$), and the real part of the refractive index ($n\left(\omega \right)$) 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.

我们报告第一原理研究镁橄榄石Mg ₂ SiO ₄在正交晶结构中的结构，电子和光学性质，包括结构参数的压力依赖性，能带结构，态密度和高达30 GPa的光学常数。晶格参数对压力的不均匀性还可能意味着镁橄榄石Mg ₂ SiO ₄受到各向异性压缩。同时，给出了高达30 GPa的镁橄榄石Mg ₂ SiO ₄电子能带结构的压力依赖性，态密度和部分态密度。此外，介电函数，吸收系数（$\alpha （\omega ）$），反射率（$\mathrm{[R}（\omega ）$），以及折射率的实部（$ñ（\omega ）$）也有高压。根据我们的工作，我们发现镁橄榄石Mg ₂ SiO ₄的光学性质随着压力的增加而发生蓝移。