Saha-Dasgupta, T. ; Lichtenstein, A. ; Valenti, R. (2005) Correlation effects on the electronic structure of TiOCl: a NMTO+DMFT study Physical Review B: Condensed Matter and Materials Physics, 71 (15). 153108_1-153108_4. ISSN 1098-0121
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Official URL: http://prb.aps.org/abstract/PRB/v71/i15/e153108
Related URL: http://dx.doi.org/10.1103/PhysRevB.71.153108
Abstract
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.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to The American Physical Society. |
| ID Code: | 65108 |
| Deposited On: | 15 Oct 2011 11:55 |
| Last Modified: | 15 Oct 2011 11:55 |
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