We identify a satellite structure at -3 eV in the photoemission spectra of layered perovskite Sr2 Ru O4 as a lower Hubbard band. To this end we use state-of-the-art local-density approximation plus dynamical mean-field theory (LDA+DMFT) in the basis of Wannier functions to compute spectral functions and the quasiparticle dispersion of Sr2 Ru O4, and then compare the results with newly measured angle-integrated and angle-resolved spectra with 700-eV photon energy. Our theoretical spectra are in overall qualitative agreement with various spectroscopic experiments. We also calculate the k dependence of the quasiparticle bands and compare the results with high-energy bulk sensitive angle-resolved photoemission data.
|Journal||Physical Review B - Condensed Matter and Materials Physics|
|Publication status||Published - 2007|