Politecn Milan Dept Phys Piazza Leonardo Da Vinci 32 I-20133 Milan Italy
Aarhus Univ Inst Phys Dk-8000 Aarhus Denmark
Max Planck Inst Festkorperforsch W-7000 Stuttgart 80 Germany

We present inverse photoemission (IP) results from FexO taken in the isochromat mode at a variety of photon energies in the ultraviolet (11.5-23-eV) and the FeO partial and total density of states calculated in the self-interaction-corrected-local-spin-density approximation (SIC-LSD). The measurements show the Fe 3d contribution just above the bottom of the conduction band E(c) and point out a contribution of the type d8L (L denotes ligand hole) 12 eV above E(c); this is superimposed on oxygen (p)-derived states. The comparison with IP and with available direct photoemission results shows the advantages of SIC-LSD over LSD: in particular, the calculations give a gap and account for a distribution of the Fe 3d character in a wide energy range (15 eV) in the ground state. Moreover, the comparison with the experiment reshows that SIC-LSD gives a satisfactory approximate evaluation of the Coulomb energy U and of the charge-transfer energy DELTA to be used in an impurity model to treat the spectral features that cannot be described by the SIC-LSD eigenvalues (d6L and d8L final states in direct and inverse photoemission, respectively).
 

Physical Review B, 46 12165-12174, 1992.