A theoretical and experimental investigation of the electronic structure of alpha -Fe2O3 thin films

摘要: Ground and excited states of alpha -Fe2O3 have been investigated by determining the spin-polarized wavefunctions eigenvalues an embedded Fe2O912- cluster using discrete variational Xalpha method. The computed transition energies compare reasonably well with recorded experimental spectrum high-purity thin films obtained sol-gel technique. theoretical data herein reported predict a very high valence-conduction band gap incompatible outcomes, which were routinely interpreted as originated interband transition. In contrast to this, lowest-energy optical transitions charge transfer nature, involving excitation electrons from occupied O 2p-based spin down levels empty Fe atom-like orbitals.