Evidence for a pressure-induced spin transition in olivine-type LiFePO4 triphylite

Maribel Núñez Valdez, Ilias Efthimiopoulos, Michail Taran, Jan Müller, Elena Bykova, Catherine McCammon, Monika Koch-Müller, and Max Wilke
Phys. Rev. B 97, 184405 – Published 3 May 2018
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Abstract

We present a combination of first-principles and experimental results regarding the structural and magnetic properties of olivine-type LiFePO4 under pressure. Our investigations indicate that the starting Pbnm phase of LiFePO4 persists up to 70 GPa. Further compression leads to an isostructural transition in the pressure range of 70–75 GPa, inconsistent with a former theoretical study. Considering our first-principles prediction for a high-spin to low-spin transition of Fe2+ close to 72 GPa, we attribute the experimentally observed isostructural transition to a change in the spin state of Fe2+ in LiFePO4. Compared to relevant Fe-bearing minerals, LiFePO4 exhibits the largest onset pressure for a pressure-induced spin state transition.

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  • Received 17 January 2018
  • Revised 13 April 2018

DOI:https://doi.org/10.1103/PhysRevB.97.184405

©2018 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Maribel Núñez Valdez1,*, Ilias Efthimiopoulos1,2,†, Michail Taran1,3, Jan Müller1,4, Elena Bykova5, Catherine McCammon6, Monika Koch-Müller1, and Max Wilke2

  • 1GFZ German Research Centre for Geosciences, Telegrafenberg, 14473 Potsdam, Germany
  • 2Institute of Earth and Environmental Science, University of Potsdam, Karl-Liebknecht-Strasse 24-25, 14476 Potsdam-Golm, Germany
  • 3National Academy of Sciences of Ukraine, Institute of Geochemical Mineral and Ore Format, UA-03680 Kiev 142, Ukraine
  • 4Institute of Geology and Mineralogy, University of Cologne, Zulpicher Strasse 49b, 50674 Cologne, Germany
  • 5FS-PE, PETRA III, Deutsches Elektronen Synchrotron, 22607 Hamburg, Germany
  • 6Bayerisches Geoinstitut, Universität Bayreuth, 95440 Bayreuth, Germany

  • *mari_nv@gfz-potsdam.de
  • iliefthi@gfz-potsdam.de

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Issue

Vol. 97, Iss. 18 — 1 May 2018

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