Correlation effects on the electronic structure of TiOCl:: A NMTO+DMFT study -: art. no. 153108

Using a recently developed Nth-order muffin-tin-orbital-based downfolding technique in combination with the dynamical mean-field theory, we investigate the electronic properties of the much-discussed Mott insulator TiOCl in the undimerized phase. Inclusion of correlation effects through this approach provides a description of the spectral function into an upper and a lower Hubbard band with broad valence states formed out of the orbitally polarized, lower Hubbard band. We find that these results are in good agreement with recent photoemission spectra.