First-principle study of native point defects in β-FeSi2

摘要: Abstract The electronic structure, atomic geometry, and formation energy of native point defects Si or Fe in β-FeSi 2 were investigated using first principle pseudopotential calculations based on the generalized gradient approximation density function theory. energies depend largely chemical potentials Si. Mulliken population analysis revealed that electron transfer occurs from to by introducing Fe. states calculation predicts crystal with vacancies indicates p -type n -type, which is good agreement previously reported experimental results.