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

We report x-ray diffraction and magnetization measurements under pressure combined with ab initio calculations to show that high-pressure TiOCl corresponds to an enhanced Ti3+-Ti3+ dimerized phase existing already at room temperature. Our results demonstrate the formation of a metal-metal bond betwe...

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Bibliographic Details
Published in:Physical review letters 2009-02, Vol.102 (5), p.056406-056406, Article 056406
Main Authors: Blanco-Canosa, S, Rivadulla, F, Piñeiro, A, Pardo, V, Baldomir, D, Khomskii, D I, Abd-Elmeguid, M M, López-Quintela, M A, Rivas, J
Format: Article
Language:English
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Summary:We report x-ray diffraction and magnetization measurements under pressure combined with ab initio calculations to show that high-pressure TiOCl corresponds to an enhanced Ti3+-Ti3+ dimerized phase existing already at room temperature. Our results demonstrate 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.
ISSN:0031-9007
1079-7114
DOI:10.1103/PhysRevLett.102.056406