Journal
PHYSICAL REVIEW LETTERS
Volume 101, Issue 13, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.101.136406
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- TRR/SFB
- Frankfurt Center for Scientific Computing
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Using Car-Parrinello molecular dynamics we investigate the behavior of the low-dimensional multi-orbital Mott insulator TiOCl under pressure. We show that the system undergoes two consecutive phase transitions, first at Pc from a Mott-insulator to a metallic phase in the ab plane with a strong Ti-Ti dimerization along b. At a pressure P(c)(1) > Pc 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(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(28) 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.
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