First Principle Calculation of the Geometrical and Electronic Structure of Impurity-Doped BETA-FeSi2 Semiconductors

The geometrical and electronic structures of impurity (Cr, Mn, Co, Ni)-doped BETA-FeSi2 were investigated using first principles pseudopotential calculations based on generalized gradient approximation (GGA) density function theory. The calculated structural parameters depend strongly on the kinds of dopants and sites. The total energy calculations for substitution of dopants at the FeI and the FeII sites revealed that Mn prefers the FeI site, whereas Cr, Co, and Ni prefer the FeII site. The electronic structure is analyzed and discussed in terms of the atomic charges, bond overlap population, and total and partial densities of states (DOS).