Physics – Condensed Matter – Strongly Correlated Electrons
Scientific paper
2008-08-31
Phys. Rev. Lett. 101, 136406 (2008)
Physics
Condensed Matter
Strongly Correlated Electrons
4 pages, 4 figures, accepted in PRL
Scientific paper
10.1103/PhysRevLett.101.136406
Using 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.
Jeschke Harald O.
Valenti Roser
Zhang Yu-Zhong
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