Electronic structure of BaFeO3 studied by X-ray spectroscopy

We investigated the electronic structure of BaFeO3 by using HAXPES and XAS measurements and first principle studies. The experimental and theoretical results indicated that BaFeO3 is a negative charge transfer compound. We concluded that the on-site Coulomb energy and the strong hybridization between Fe-3d and O-2p orbitals play a very important role of emergence of negative charge transfer. And we found the new structure in the Fe-2p XPS spectrum and concluded this structure is originated from non-local screening. (C) 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim