RESONANT 3D, 3P AND 3S PHOTOEMISSION IN TRANSITION-METAL OXIDES PREDICTED AT 2P THRESHOLD

We present calculated 3d, 3p and 3s resonant photoemission (RPE) spectra in the transition metal (TM) compounds CuO, NiO, CoO, FeO, MnO and TiO2 at TM 2p core threshold on the basis of a cluster model. Our model includes the intraatomic multipole electron-electron interactions and the hybridization between transition metal ions and ligand. The imaginary part of the self-energy matrix of the intermediate state is calculated by taking into account the 2p3d3d, 2p3d3p, 2p3d3s and 2p3p3p Coster-Kronig decay, which guarantees a sum rule between the integrated RPE spectra and absorption spectra. The dependence of RPE on the incident photon energy tuned to various multiplet structures of TM 2p absorption spectra is shown to be useful to identify the second order optical process, which is argued to include much Auger decay component. It is also shown, by a comparison with experiment, that the present 3d RPE contributes to a removal of discrepancies of estimated parameter values among analyses of other spectra.