Two pressure-induced transitions in TiOCl: Mott insulator to anisotropic metal

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dc.creatorZhang, Yu-Zhong
dc.creatorJeschke, Harald O.
dc.creatorValenti, Roser
dc.date2008-08-31
dc.date.accessioned2026-07-07T10:05:56Z
dc.date.available2026-07-07T10:05:56Z
dc.descriptionUsing Car-Parrinello molecular dynamics calculations we investigate the behavior of the low-dimensional multiorbital Mott insulator TiOCl under pressure. We show that the system undergoes {\it two} consecutive phase transitions, first at $P_\text{c}$ from a Mott-insulator to a metallic phase in the $ab$ plane with a strong Ti-Ti dimerization along $b$. At a pressure $P'_\text{c} > P_\text{c}$ the dimerization disappears and the system behaves as a uniform metal. This second transition has not yet been reported experimentally. We show that the insulator-to-metal transition at $P_\text{c}$ is driven by the widening of the bandwidth rather than structural changes or reduction of crystal field splittings and it shows a redistribution of the electronic occupation within the $t_{2g}$ bands. Our computed pressure-dependent lattice parameters are consistent with experimental observations and the existing controversy on the change of crystal symmetry at high pressures is discussed.
dc.description4 pages, 4 figures, accepted in PRL
dc.identifierhttps://arxiv.org/abs/0809.0145
dc.identifierhttp://arxiv.org/abs/0809.0145
dc.identifierPhys. Rev. Lett. 101, 136406 (2008)
dc.identifierdoi:10.1103/PhysRevLett.101.136406
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/170164
dc.subjectStrongly Correlated Electrons
dc.subjectMaterials Science
dc.titleTwo pressure-induced transitions in TiOCl: Mott insulator to anisotropic metal
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