First principle calculation of the geometrical and electronic structure of impurity-doped beta-FeSi2 semiconductors

摘要

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 Fe-I and the Fell sites revealed that Mn prefers the Fe-I site, whereas Cr, Co, and Ni prefer the Fe-II 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). (C) 2002 Elsevier Science. [References: 23]