Correlation effects on the electronic structure of TiOCl: a NMTO+DMFT study

Details Correlation effects on the electronic structure of TiOCl: a NMTO+DMFT study Correlation effects on the electronic structure of TiOCl: a NMTO+DMFT study

2004-11-25

arxiv.org/abs/cond-mat/0411631v1

Phys. Rev. B vol 71, 153108 (2005)

Physics

Condensed Matter

Strongly Correlated Electrons

4 pages, 3 figures

Scientific paper

10.1103/PhysRevB.71.153108

Using the recently developed N-th 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 photo-emission spectra.

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