Abstract The electronic structure, and magnetic and dielectric properties of Fe3Si@SiO2 core-shell structure with or without SiO2 outer shell cover have been investigated using first principle calculation based on plane-wave pseudo-potential theory. Results indicate that the Fe3Si@SiO2 core-shell structure exhibits a strong interaction between Fe3Si inner core and SiO2 outer shell. The formation energy (Ef) of Fe3Si@SiO2 indicates that it has a structurally stable state at this time. Fe3Si@SiO2 core-shell structure presents typical metal properties and magnetism in the structural optimization process. Furthermore, the total magnetic moment of each atom of Fe3Si@SiO2 core-shell structure is smaller than that of bulk Fe3Si inner core. The SiO2 covered substance also exhibits strong hybridization between the SiO2 shell and the Fe3Si core surface atoms. Thus, the composite structure exhibits strong dielectric polarization response, which further increases the dielectric loss of the material. The calculation results of dielectric properties show that the conductivity and dielectric constant of the core-shell composite are greatly reduced, thereby improving material impedance matching and wave absorption performance.

中文翻译：

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从第一性原理研究Fe3Si@SiO2核壳结构的电子结构、磁性能和介电性能

摘要 采用基于平面波赝势理论的第一性原理计算，研究了有或没有SiO2外壳层的Fe3Si@SiO2核壳结构的电子结构、磁性和介电性能。结果表明，Fe3Si@SiO2 核壳结构在 Fe3Si 内核和 SiO2 外壳之间表现出强烈的相互作用。Fe3Si@SiO2 的形成能（Ef）表明此时它具有结构稳定状态。Fe3Si@SiO2核壳结构在结构优化过程中呈现出典型的金属特性和磁性。此外，Fe3Si@SiO2核壳结构的每个原子的总磁矩小于块状Fe3Si内核的总磁矩。SiO2 覆盖的物质在 SiO2 壳和 Fe3Si 核表面原子之间也表现出强烈的杂化。因此，复合结构表现出强烈的介电极化响应，这进一步增加了材料的介电损耗。介电性能计算结果表明，核壳复合材料的电导率和介电常数大大降低，从而提高了材料阻抗匹配和吸波性能。