Analysis of Spin Exchange Interactions in (C₂N₂H₁₀)[Fe(HPO₃)F₃] on the Basis of Electronic Structure Calculations

摘要

Spin exchange interactions of (C2N2H10)[Fe(HPO3)F3] were examined by performing a spin dimer analysis based on extended Hückel tight binding method and a mapping analysis based on first principles density functional theory. Spin exchange interactions occur through the super-superexchange paths J1 and J2 in (C2N2H10)[Fe(HPO3)F3]. In the super-superexchange path J2 magnetic orbital interactions between eg-block levels are much stronger than those from t2g-block levels. Both electronic structure calculations show that the spin exchange interaction through the super-superexchange path J2 is much stronger than that of J1.