Enhanced dimerization of TiOCl under pressure: spin-Peierls - to - Peierls transition

Physics – Condensed Matter – Strongly Correlated Electrons

Scientific paper

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9pages, 4 figures

Scientific paper

10.1103/PhysRevLett.102.056406

We report high-pressure x-ray diffraction and magnetization measurements combined with ab-initio calculations to demonstrate that the high-pressure optical and transport transitions recently reported in TiOCl, correspond in fact to an enhanced Ti3+-Ti3+ dimerization existing already at room temperature. Our results confirm the formation of a metal-metal bond between Ti3+ ions along the b-axis of TiOCl, accompanied by a strong reduction of the electronic gap. The evolution of the dimerization with pressure suggests a crossover from the spin-Peierls to a conventional Peierls situation at high pressures.

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