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

Abstract

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.

9pages, 4 figures

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• Novel electronic states close to Mott transition in low-dimensional and frustrated systems
• Discovery of an ultrastable antiferromagnetic two-dimensional CrF3 phase with anisotropic quasi-one-dimensional mechanical, electronic, and thermal properties
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• Pressure-induced Spin-Peierls to Incommensurate Charge-Density-Wave Transition in the Ground State of TiOCl
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