Spin-Peierls distortions in TiPO4

Maxim Bykov, Jian Zhang, Andreas Schönleber, Alexander Wölfel, Sk Imran Ali, Sander van Smaalen, R. Glaum, H.-J. Koo, M.-H. Whangbo, P. G. Reuvekamp, J. M. Law, C. Hoch, and R. K. Kremer
Phys. Rev. B 88, 184420 – Published 19 November 2013
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Abstract

On the basis of single-crystal x-ray diffraction we show that TiPO4 undergoes a spin-Peierls distortion below 74.5(5) K, with a dimerization of the Ti chains along the c axis. Between 74.5(5) and 111.6(3) K, TiPO4 develops an incommensurate (IC) phase with temperature-dependent q vector (σ1,0,0). Density functional calculations strongly suggest that the IC phase results from a frustration of the lock-in spin-Peierls transition due to the competition of three energetically almost degenerate crystal structures and elastic coupling of the Ti chains via the bridging PO4 units. The phase transition into the IC phase is of second order, but the lock-in transition into the spin-Peierls distortion below 74.5 K is of weak first order in nature.

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  • Received 20 July 2013

DOI:https://doi.org/10.1103/PhysRevB.88.184420

©2013 American Physical Society

Authors & Affiliations

Maxim Bykov1, Jian Zhang1, Andreas Schönleber1, Alexander Wölfel1, Sk Imran Ali1, Sander van Smaalen1,*, R. Glaum2, H.-J. Koo3, M.-H. Whangbo4, P. G. Reuvekamp5, J. M. Law5, C. Hoch5, and R. K. Kremer5

  • 1Laboratory of Crystallography, University of Bayreuth, 95440 Bayreuth, Germany
  • 2Institute of Inorganic Chemistry, University of Bonn, 53121 Bonn, Germany
  • 3Department of Chemistry and Research Institute for Basic Sciences, Kyung Hee University, Seoul 130-701, Republic of Korea
  • 4Department of Chemistry, North Carolina State University, Raleigh, North Carolina 27695, USA
  • 5Max Planck Institute for Solid State Research, 70569 Stuttgart, Germany

  • *smash@uni-bayreuth.de

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Issue

Vol. 88, Iss. 18 — 1 November 2013

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