Raman and infrared spectra of multiferroic bismuth ferrite from first principles

  • Hermet P
  • Goffinet M
  • Kreisel J
 et al. 
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Abstract

The entire zone-center phonon spectrum of the R3c ferroelectric antiferromagnetic phase of bismuth ferrite is computed using a first-principles approach based on density functional theory. Two phonon modes exhibiting eigendisplacement vectors that strongly overlap with the atomic distortions taking place at the ferroelectric structural phase transition are identified and give support to a transition with displacive character. Both Raman and infrared reflectivity spectra are also computed, providing benchmark theoretical results for the assignment of experimental spectra. DOI: 10.1103/PhysRevB.75.220102 PACS number͑s͒: 78.30.Ϫj, 77.80.Ϫe, 77.84.Ϫs Magnetoelectrics ͑ME͒ are, by definition, materials which exhibit a coupling between their magnetic and electric properties. 1,2 Such materials are currently the subject of in-tensive investigations because they potentially open the way to totally new applications for multistate memories or within the emerging field of spintronics. Among compounds that are intrinsically ME, multiferroics which combine ferromagnetic ͑or another kind of magnetic order͒ and ferroelectric ͑FE͒ orderings are considered as a very important class of materials, 1 particularly attractive for thin-film applications. 3 Bismuth ferrite ͑BiFeO 3 ͒ is a paradigmatic multiferroic and currently the most studied single-phase ME. The broad interest in this compound can be attributed to some of its intrinsic properties ͑large polarization, high Curie tempera-ture͒, but also to its simple distorted perovskite structure, well suited for the combination of experimental and theoret-ical studies and well adapted for epitaxial growth on a per-ovskite substrate. Many recent works have considered thin-film configurations. 3,4

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Authors

  • P. Hermet

  • M. Goffinet

  • J. Kreisel

  • Ph Ghosez

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