4.6 Article

The multiferroic phase of DyFeO3: an ab initio study

Journal

NEW JOURNAL OF PHYSICS
Volume 12, Issue -, Pages -

Publisher

IOP Publishing Ltd
DOI: 10.1088/1367-2630/12/9/093026

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Funding

  1. European Research Council under the EuropeanCommunity [203523]
  2. Caspur Supercomputing Center in Rome
  3. Austrian Science Fund (FWF)

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By performing accurate ab initio density functional theory (DFT) calculations, we study the role of 4f electrons in stabilizing the magnetic-field- induced ferroelectric state of DyFeO3. We confirm that the ferroelectric polarization is driven by an exchange-strictive mechanism, working between adjacent spin-polarized Fe and Dy layers, as suggested by Y Tokunaga (2008 Phys. Rev. Lett. 101 097205). A careful electronic structure analysis suggests that coupling between Dy and Fe spin sublattices is mediated by Dy-d and O-2p hybridization. Our results are robust with respect to the different computational schemes used for d and f localized states, such as the DFT + U method, the Heyd-Scuseria-Ernzerhof (HSE) hybrid functional and the GW approach. Our findings indicate that the interaction between the f and d sublattices might be used to tailor the ferroelectric and magnetic properties of multiferroic compounds.

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