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American Physical Society, Physical Review B (Condensed Matter), 2(67), 2003

DOI: 10.1103/physrevb.67.020405

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S= 1/2 chains and spin-Peierls transition in TiOCl

Journal article published in 2002 by Alexander Seidel, Chris A. Marianetti, Patrick A. Lee, Fc C. Chou ORCID, Gerbrand Ceder
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Abstract

We study TiOCl as an example of an S=1/2 layered Mott insulator. From our analysis of susceptibility data, combined with local-density-approximation (LDA) and LDA+U band-structure calculations, we conclude that orbital ordering produces quasi-one-dimensional spin chains and that TiOCl is an example of Heisenberg chains that undergo a spin-Peierls transition. The energy scale is an order of magnitude larger than that of previously known examples. The effects of nonmagnetic Sc impurities are explained using a model of broken finite chains.