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

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arxiv cond-mat/0411631 v1 pith:XFRQZADX submitted 2004-11-25 cond-mat.str-el

T. Saha-Dasgupta (S.N.Bose Centre , Kolkata) , A. Lichtenstein (Institut fuer Theoretische Physik , Universitaet Hamburg , Hamburg) , R. Valenti (Institut fuer Theoretische Physik , J.W.Goethe-Universitaet Frankfurt , Frankfurt) This is my paper
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keywords bandcorrelationeffectselectronichubbardlowertioclagreement
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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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