Cyrstal field splitting and optical band gap of hexagonal LuFeO${}_3$ films

Abstract

Hexagonal LuFeO${}_3$ films have been studied using x-ray absorption and optical spectroscopy. The crystal splittings of Fe${}^{3+}$ are extracted as $E_{e^{\prime }}-E_{e"}$=0.7 eV and $E_{a_1^{\prime }}-E_{e^{\prime }}$=0.9 eV and a 2.0 eV optical band gap is determined assuming a direct gap. First-principles calculations confirm the experiments that the relative energies of crystal field splitting states do follow $E_{a_1^{\prime }}>E_{e^{\prime }}>E_{e"}$ with slightly underestimated values and a band gap of 1.35 eV.

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• Generalized gradient approximation for solids and their surfaces
• Hole-doping-induced changes in the electronic structure of La${}_{1-x}$Sr${}_x$FeO${}_3$ : soft x-ray photoemission and absorption study of epitaxial thin films