Nuclear forward scattering and first-principles studies of the iron oxide phase Fe4O5

Karunakar Kothapalli, Eunja Kim, Tomasz Kolodziej, Philippe F. Weck, Ercan E. Alp, Yuming Xiao, Paul Chow, C. Kenney-Benson, Yue Meng, Sergey Tkachev, Andrzej Kozlowski, Barbara Lavina, and Yusheng Zhao
Phys. Rev. B 90, 024430 – Published 29 July 2014

Abstract

57Fe-enriched Fe4O5 samples were synthesized in a laser-heated diamond anvil cell at a pressure of about 15 GPa and a temperature of about 2000 K. Nuclear forward scattering (NFS) spectra were collected in the range 0–40 GPa and were combined with first-principles calculations to provide insights into the magnetic properties of Fe4O5. NFS spectra show that strong magnetic interactions persist up to 40 GPa and that they are generated by a single magnetic contribution. The hyperfine magnetic field (Bhf) and quadrupole splitting (QS) are in the ranges 51–53 T and 0.40–1.2 mm s1, respectively. The QS shows an intriguing evolution with pressure, with a fast increase from 0.4 to 1.0 mm s1 between 0 and 10 GPa and a slow increase up to 1.2 mm s1 in the range 10–40 GPa. First-principles calculations suggest an antiferromagnetic ordering for the three sites, and similar magnetic moments in the range 3.6–3.8 μB/Fe. These values, typical of strongly correlated Fe magnetic systems, are in agreement with the experimental estimated average moment of 3.8 μB/Fe. The single contribution to the NFS spectrum and the similar calculated magnetic moments suggest that the iron atoms at the three crystallographic sites have similar electronic arrangements.

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  • Received 3 November 2013
  • Revised 25 June 2014

DOI:https://doi.org/10.1103/PhysRevB.90.024430

©2014 American Physical Society

Authors & Affiliations

Karunakar Kothapalli1,2,*, Eunja Kim3, Tomasz Kolodziej4, Philippe F. Weck5, Ercan E. Alp6, Yuming Xiao7, Paul Chow7, C. Kenney-Benson7, Yue Meng7, Sergey Tkachev8, Andrzej Kozlowski4, Barbara Lavina1,3, and Yusheng Zhao1,3

  • 1High Pressure Science and Engineering Center, University of Nevada, Las Vegas, Nevada 89154, USA
  • 2Geophysical Laboratory, Carnegie Institution of Washington, Washington, DC 20015, USA
  • 3Department of Physics and Astronomy, University of Nevada, Las Vegas, Nevada 89154, USA
  • 4AGH University of Science and Technology, Kraków, Poland
  • 5Sandia National Laboratories, Albuquerque, New Mexico 87185, USA
  • 6Advanced Photon Source, Argonne National Laboratory, Argonne, Illinois 60439, USA
  • 7High Pressure Collaborative Access Team, Geophysical Laboratory, Carnegie Institution of Washington, Argonne, Illinois 60439, USA
  • 8GSECARS, University of Chicago, Building 434A, 9700 South Cass Avenue, Argonne, Illinois 60439, USA

  • *Corresponding author: kkothpalli@carnegiescience.edu

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Vol. 90, Iss. 2 — 1 July 2014

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