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

Abstract

Abstract. Electronic structures and optical properties of bulk β-FeSi2 are investigated in detail by first principles pseudo-potential methods based on the density function theory. The calculated results show that β-FeSi2 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.