First principles study on electronic structure, ferromagnetism and dielectric properties of α-Fe, FeSiAl and Fe3Si

Abstract

Abstract Based on the plane-wave pseudo-potential theory, the first principle calculation was used to study the electronic structure, ferromagnetism and dielectric properties of α-Fe, FeSiAl and Fe3Si alloys. Results indicate that the Fe3Si has the strongest hybridization and covalent bond. And α-Fe has the most stable system structure. The PDOS shown that the peak for the imaginary part of dielectric constant in the low-energy region is due to the electronic transitions of the hybridized 3d spin-down Fe states above and below the Fermi level, and the high-energy peak of it is formed by the transitions from the broad 3d spin-down band in the valence band to the unoccupied 3d spin-down states. Compared with α-Fe and FeSiAl, the imaginary part of the dielectric constant of Fe3Si is larger, and the magnetic moment of Fe3Si alloy is the largest according to the electronic structure and magnetic analysis. Therefore, Fe3Si has better absorbing properties.