The multiferroic phase of DyFeO3: an ab initio study
- Author(s)
- Alessandro Stroppa, Martijn Marsman, Georg Kresse, Silvia Picozzi
- Abstract
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
- Organisation(s)
- Computational Materials Physics
- External organisation(s)
- Istituto Nazionale di Fisica Nucleare (INFN), Roma, National Institute for the Physics of Matter INFM
- Journal
- New Journal of Physics
- Volume
- 12
- No. of pages
- 13
- ISSN
- 1367-2630
- DOI
- https://doi.org/10.1088/1367-2630/12/9/093026
- Publication date
- 2010
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 103018 Materials physics
- Portal url
- https://ucrisportal.univie.ac.at/en/publications/72509abb-86ef-4735-a588-8a148f35d7c7