Calculation of electronic energy and density of state of iron-disilicides using a total-energy pseudopotential method, CASTEP

Abstract Electronic energies of α-, β-, and γ-FeSi2 were calculated so as to elucidate the possibility of the prediction of phase stability by a quantum-mechanical calculation using a total-energy pseudopotential code, CASTEP. It was properly predicted that the β-phase is more stable than α- and γ-FeSi2. The effect of the non-stoichiometry of β-FeSi2 and doping elements (Mn, Cr, Co, and Ni) on the Fermi energy was also discussed.