Metallizing the Mott insulator TiOCl by electron doping: a view from LDA+DMFT
| dc.creator | Craco, L. | |
| dc.creator | Laad, M. S. | |
| dc.creator | Müller-Hartmann, E. | |
| dc.date | 2004-10-19 | |
| dc.date.accessioned | 2026-07-07T03:01:34Z | |
| dc.date.available | 2026-07-07T03:01:34Z | |
| dc.description | Based on recent experiments, we describe the Mott insulating, but undimerized state of $TiOCl$ using the local-density approximation combined with multi-orbital dynamical mean field theory (LDA+DMFT) for this $3d^{1}$ system.Good agreement with the high estimated value of the superexchange is obtained. The possibility of an electron-doped insulator-metal transition in $TiOCl$ is investigated in this scheme and a Mott-Hubbard transition with a jump in carrier density {\it inside} the metallic state is found. Clear, co-incident, discontinuous changes in orbital occupations are observed, showing that such a transition would involve strong, multi-orbital correlations. These results call for studies on suitably intercalated $TiOCl$ that may induce metallization and, possibly, unconventional superconductivity. | |
| dc.description | 4 pages, 3 figures | |
| dc.identifier | https://arxiv.org/abs/cond-mat/0410472 | |
| dc.identifier | http://arxiv.org/abs/cond-mat/0410472 | |
| dc.identifier.uri | http://salesiana.dossiersoluciones.com/handle/123456789/25094 | |
| dc.subject | Strongly Correlated Electrons | |
| dc.title | Metallizing the Mott insulator TiOCl by electron doping: a view from LDA+DMFT | |
| dc.type | text |