Theoretical investigation of iron incorporation in hexagonal barium titanate

Waheed A. Adeagbo, Hichem Ben Hamed, Sanjeev K. Nayak, Rolf Böttcher, Hans T. Langhammer, and Wolfram Hergert
Phys. Rev. B 100, 184108 – Published 13 November 2019
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Abstract

The incorporation of Fe impurities in hexagonal barium titanate is studied in the framework of density functional theory. Formation energies are calculated to find the most probable defect structure. The substitution of Fe at the two inequivalent Ti sites accompanied by oxygen vacancies in different positions is studied. Additionally, different charge states of defects are taken into account. The structural aspects of the different defects are also studied in detail. In summary, the theoretical results are in agreement with recent experimental results found by means of electron paramagnetic resonance.

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  • Received 15 March 2019
  • Revised 10 September 2019

DOI:https://doi.org/10.1103/PhysRevB.100.184108

©2019 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Waheed A. Adeagbo1, Hichem Ben Hamed1, Sanjeev K. Nayak2, Rolf Böttcher3, Hans T. Langhammer4, and Wolfram Hergert1

  • 1Institute of Physics, Martin Luther University Halle-Wittenberg, Von-Seckendorff-Platz 1, 06120 Halle, Germany
  • 2Department of Materials Science & Engineering, Institute of Materials Science, University of Connecticut, Storrs, Connecticut 06269, USA
  • 3Faculty of Physics and Earth Sciences, University of Leipzig, Linnéstraße 5, 04103 Leipzig, Germany
  • 4Institute of Chemistry, Martin Luther University Halle-Wittenberg, Kurt-Mothes-Straße 2, 06120 Halle, Germany

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Issue

Vol. 100, Iss. 18 — 1 November 2019

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