First-principles study of ferroelectric domain walls in multiferroic bismuth ferrite

Abstract

We present a first-principles density functional study of the structural, electronic and magnetic properties of the ferroelectric domain walls in multiferroic BiFeO3. We find that domain walls in which the rotations of the oxygen octahedra do not change their phase when the polarization reorients are the most favorable, and of these the 109 degree domain wall centered around the BiO plane has the lowest energy. The 109 degree and 180 degree walls have a significant change in the component of their polarization perpendicular to the wall; the corresponding step in the electrostatic potential is consistent with a recent report of electrical conductivity at the domain walls. Finally, we show that changes in the Fe-O-Fe bond angles at the domain walls cause changes in the canting of the Fe magnetic moments which can enhance the local magnetization at the domain walls.

9 pages, 20 figures

References in corpus (3)

• First-principles study of spontaneous polarization in multiferroic BiFeO${}_3$
• Weak ferromagnetism and magnetoelectric coupling in bismuth ferrite
• Influence of strain and oxygen vacancies on the magnetoelectric properties of multiferroic bismuth ferrite

Cited by in corpus (40)

• Perovskites for Solar and Thermal Energy Harvesting: State of the Art Technologies, Current Scenario and Future Directions
• Multiferroic materials and magnetoelectric physics: symmetry, entanglement, excitation, and topology
• Conduction at domain walls in insulating Pb(Zr${}_{0.2}$Ti${}_{0.8}$)O${}_3$ thin films
• Stress-induced R-MA-MC-T symmetry changes in BiFeO3 films
• Landau Theory of Domain Wall Magnetoelectricity
• Structural Domain Walls in Polar Hexagonal Manganites
• Spintronic oxides grown by laser-MBE
• Domain walls in a perovskite oxide with two primary structural order parameters: first-principles study of BiFeO${}_3$
• 180 degree Ferroelectric Stripe Nanodomains in BiFeO3 Thin Films
• Anisotropic conductivity of uncharged domain walls in BiFeO3
• Role of charged defects on the electrical and electro-mechanical properties of rhombohedral Pb(Zr,Ti)O3 with oxygen octahedra tilts
• Watching Domains Grow: In-situ studies of polarization switching by combined Scanning Probe and Scanning Transmission Electron Microscopy
• Bloch-type Domain Walls in Rhombohedral BaTiO3
• Spin-Dependent Graph Neural Network Potential for Magnetic Materials
• Charged domain walls in improper ferroelectric hexagonal manganites and gallates
• Prediction of intrinsic ferroelectricity and large piezoelectricity in monolayer arsenic chalcogenides
• Exploring physics of ferroelectric domain walls via Bayesian analysis of atomically resolved STEM data
• Ultra-High Carrier Mobilities in Ferroelectric Domain Wall Corbino Cones at Room Temperature
• Mapping gradient-driven morphological phase transition at the conductive domain walls of strained multiferroic films
• Electron trapping by neutral pristine ferroelectric domain walls in BiFeO${}_3$
• Crystal Symmetry Selected Pure Spin Photocurrent in Altermagnetic Insulators
• Microwave Conductivity of Ferroelectric Domains and Domain Walls in Hexagonal Rare-earth Ferrite
• Pinning of magnetic domain walls in multiferroics
• Prediction of the Magnetotoroidic Effect from Atomistic Simulations
• Photovoltaic effect in multi-domain ferroelectric perovskite oxides
• Domain wall conductivity in semiconducting hexagonal ferroelectric TbMnO${}_3$ thin films
• On the link between Octahedral Rotations and Conductivity in the Domain Walls of BiFeO3
• Photovoltaic response around a unique180{\textdegree} ferroelectric domain wall in single crystalline BiFeO3
• Ferro-rotational domain walls revealed by electric quadrupole second harmonic generation microscopy
• Ab initio study of the ferroelectric strain dependence and 180${}^{\circ }$ domain walls in the barium metal fluorides BaMgF${}_4$ and BaZnF${}_4$
• Narrow waveguide based on ferroelectric domain wall
• Prediction of new low-energy phases of BiFeO${}_3$ with large unit cell and complex tilts beyond Glazer notation
• Magnetic properties of BiFeO3 micro-cubes synthesized by microwave agitation
• Mesoscopic mechanism of the domain wall interaction with elastic defects in ferroelectrics
• Deep learning polarization distributions in ferroelectrics from STEM data: with and without atom finding
• An empirical approach to measuring interface energies in mixed-phase bismuth ferrite
• Orientation of the electric field gradient and ellipticity of the magnetic cycloid in multiferroic BiFeO3
• A coupled magneto-structural continuum model for multiferroic ${\mathrm{BiFeO}}_3$
• Magnetic fingerprint of interfacial coupling between CoFe and nanoscale ferroelectric domain walls
• Stability, Evolution and Switching of Ferroelectric Domain Structures in Lead-free BaZr${}_{0.2}$Ti${}_{0.8}$O${}_3$-Ba${}_{0.7}$Ca${}_{0.3}$TiO${}_3$ System: Thermodynamic Analysis and Phase-field Simulations