Study on the electronic structures and optical properties of -FeSi2 using the pseudopotential method

Abstract

Keywords: FeSi 2 , first-principle, band structure, density of state. Abstract. Electronic structures and optical properties of bulk β-FeSi 2 are investigated in detail by first principles pseudo-potential methods based on the density function theory. The calculated results show that β-FeSi 2 is a quasidirect band gap material with gap value of 0.74eV. The density of states is mainly composed of Fe 3d and Si 3p states. The dielectric constant, absorption coefficient, and the conductivity are also given. The results are compared with previous theoretical calculation and the available experimental data.

Electronic structure and X-ray spectral characteristics of the semiconductor and metal phases of iron disilicide

“…Previously, iron disilicide has already been partially investigated, for example, in the works [9][10][11], the study of the band structure of only the metal phase α-FeSi 2 was carried out, while in the work [12], the study of already both phases, and in the works [13][14][15][16][17], only β-FeSi 2 was studied. It should be noted that in the works of [12,14], the energy gaps in the band structure of the semiconductor phase turned out to be direct, and in [13,16] indirect and the position of the extremes coincided.…”