Prediction of new low-energy phases of BiFeO with large unit cell and complex tilts beyond Glazer notation
arXiv:2101.12114 · doi:10.1103/PhysRevMaterials.5.054403
Abstract
Bismuth ferrite is one of the most widely studied multiferroic materials because of its large ferroelectric polarisation coexisting with magnetic order at room temperature. Using density functional theory (DFT), we identify several previously unknown polar and non-polar structures within the low-energy phase space of perovskite-structure bismuth ferrite, BiFeO. Of particular interest is a series of non-centrosymmetric structures with polarisation along one lattice vector, combined with anti-polar distortions, reminiscent of ferroelectric domains, along a perpendicular direction. We discuss possible routes to stabilising the new phases using biaxial heteroepitaxial strain or interfacial electrostatic control in heterostructures.
References in corpus (12)
- First-principles study of spontaneous polarization in multiferroic BiFeO
- Stress-induced R-MA-MC-T symmetry changes in BiFeO3 films
- Strain-induced isosymmetric phase transition in BiFeO3
- First-principles study of ferroelectric domain walls in multiferroic bismuth ferrite
- First-principles predictions of low-energy phases of multiferroic BiFeO3
- First-principles study of the multi-mode anti-ferroelectric transition of PbZrO3
- First-principles investigation of morphotropic transitions and phase-change functional responses in BiFeO3-BiCoO3 multiferroic solid solutions
- Domain walls in a perovskite oxide with two primary structural order parameters: first-principles study of BiFeO
- Polar and antipolar polymorphs of metastable perovskite BiFe0.5Sc0.5O3
- Effects of the Hubbard U on density functional-based predictions of BiFeO properties
- First-principles study of competing ferroelectric and antiferroelectric instabilities in BaTiO3/BaO superlattices
- Electrical phase diagram of bulk BiFeO