First principles study on electronic structure, ferromagnetism and dielectric properties of α-Fe, FeSiAl and Fe3Si. Issue 1 (February 2021)

• Record Type: Journal Article
• Authors: Wu, F C; Zhou, J; Lai, J B; Li, S J; Ma, R; Xie, Q
• Is Part Of: Journal of physics. Volume 1777:Issue 1(2021)
• Publication Date: 2021-02
• Subjects: Physics -- Congresses; 530.5
• DOI: 10.1088/1742-6596/1777/1/012036
• Languages: English
• ISSNs: 1742-6588

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 Fe3 Si alloys. Results indicate that the Fe3 Si 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 3 d 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 3 d 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 Fe3 Si is larger, and the magnetic moment of Fe3 Si alloy is the largest according to the electronic structure and magnetic analysis. Therefore, Fe3 Si has better absorbing properties.