Electronic energy of Fe-Si alloys calculated by a density-functional method using a pseudopotential approach

Electronic energies of intermetallic compounds of the Fe-Si system were calculated so as to elucidate the possibility of the prediction of phase stability by a quantum-mechanical calculation on the basis of the local density approximation to density-functional theory and a pseudopotential description of the electron-ion interaction. It could be shown that β-FeSi₂ is more stable than α- and γ-FeSi₂, and that ε-FeSi is than FeSi of CsCl- and NaCl-type