Spinel-type Fe₂SiO₄ has been one of the materials receiving much attention in the field of new spintronics and optoelectronics materials, due to its promising physical properties of high transparency achieved experimentally. In this research, we systematically investigate the structural stabilities, elastic, optical and magnetic, properties of Fe₂SiO₄ spinel using the first-principles theory within generalized gradient approximation (GGA) and GGA + U frameworks. With the GGA + U method, Fe₂SiO₄ is shown to be stable for both spin-up and down calculations. Furthermore, incorporating the Hubbard correction parameter due to the localized Fe-3d electrons produced the bandgap value to be close to available experimental data. Our result reveals additional information on Fe₂SiO₄ spinel which is useful for molecular magnet and spintronics devices

尖晶石型的Fe ₂ SiO ₄一直是新型自旋电子学和光电子材料领域中备受关注的材料之一，因为它具有通过实验获得的高透明度的良好物理性能。在这项研究中，我们使用第一性原理在广义梯度近似（GGA）和GGA + U框架下系统研究Fe ₂ SiO ₄尖晶石的结构稳定性，弹性，光学和磁性特性。采用GGA + U法，Fe ₂ SiO ₄对于向上和向下的计算，它都显示稳定。此外，由于局部Fe-3d电子的引入而结合了Hubbard校正参数，产生的带隙值接近于可用的实验数据。我们的结果揭示了有关Fe ₂ SiO ₄尖晶石的其他信息，该信息可用于分子磁体和自旋电子器件