Origin of magnetoelectric behavior in BiFeO${}_3$

Abstract

The magnetoelectric behavior of BiFeO${}_3$ has been explored on the basis of accurate density functional calculations. The structural, electronic, magnetic, and ferroelectric properties of BiFeO${}_3$ are predicted correctly without including strong correlation effect in the calculation. Moreover, the experimentally-observed elongation of cubic perovskite-like lattice along the [111] direction is correctly reproduced. At high pressure we predicted a pressure-induced structural transition and the total energy calculations at expanded lattice show two lower energy ferroelectric phases, closer in energy to the ground state phase. Band-structure calculations show that BiFeO${}_3$ will be an insulator in A- and G-type antiferromagnetic phases and a metal in other magnetic configurations. Chemical bonding in BiFeO${}_3$ has been analyzed using various tools and electron localization function analysis shows that stereochemically active lone-pair electrons at the Bi sites are responsible for displacements of the Bi atoms from the centro-symmetric to the noncentrosymmetric structure and hence the ferroelectricity. A large ferroelectric polarization (88.7 $\mu$C/cm${}^2$) is predicted in accordance with recent experimental findings. The net polarization is found to mainly ($>$ 98%) originate from Bi atoms. Moreover the large scatter in experimentally reported polarization values is due to the large anisotropy in the spontaneous polarization.

19 pages, 12 figures, 4 tables

References in corpus (14)

• First-principles study of spontaneous polarization in multiferroic BiFeO${}_3$
• Origin of the high piezoelectric response in PbZr(1-x)TixO3
• A tetragonal-to-monoclinic phase transition in a ferroelectric perovskite: the structure of PbZr(0.52)Ti(0.48)O3
• Effect of epitaxial strain on the spontaneous polarization of thin film ferroelectrics
• Influence of strain and oxygen vacancies on the magnetoelectric properties of multiferroic bismuth ferrite
• Pressure-Induced Anomalous Phase Transitions and Colossal Enhancement of Piezoelectricity in PbTiO${}_3$
• First principles study of the multiferroics BiFeO${}_3$, Bi${}_2$FeCrO${}_6$, and BiCrO${}_3$: Structure, polarization, and magnetic ordering temperature
• Evidence for orbital ordering in LaCoO3
• Born Effective Charges of Barium Titanate: band by band decomposition and sensitivity to structural features
• Pressure-induced structural transitions in MgH${}_2$
• First-principles study of (BiScO3){1-x}-(PbTiO3){x} piezoelectric alloys
• Comparing the Weighted Density Approximation with the LDA and GGA for Ground State Properties of Ferroelectric Perovskites
• Ground state and excited state properties of LaMnO${}_3$ from full-potential calculation
• Violation of the Minimum H-H Separation "Rule" for Metal Hydrides

Cited by in corpus (65)

• Combinatorial discovery of a lead-free morphotropic phase boundary in a thin-film piezoelectric perovskite
• First-principles predictions of low-energy phases of multiferroic BiFeO3
• First Principles Studies of Multiferroic Materials
• Nanoscale switching characteristics of nearly tetragonal BiFeO3 thin films
• On the room temperature multiferroic BiFeO3: Magnetic, dielectric and thermal properties
• Effect of high pressure on multiferroic BiFeO3
• Hybrid functional study of proper and improper multiferroics
• A multiferroic on the brink: uncovering the nuances of strain-induced transitions in BiFeO${}_3$
• Structure and spin dynamics of multiferroric BiFeO${}_3$
• Multiple high-pressure phase transitions in BiFeO3
• Origin of Large Dielectric Constant with Large Remnant Polarization and Evidence of Magnetoelectric Coupling in Multiferroic La modified BiFeO3-PbTiO3 Solid Solution
• Prediction of a native ferroelectric metal
• Design of a multifunctional polar metal via first-principles high-throughput structure screening
• Temperature and thickness evolution and epitaxial breakdown in highly-strained BiFeO3 thin films
• Persisting of Polar Distortion with Electron Doping in Lone-Pair Driven Ferroelectrics
• Insights into the Phase Diagram of Bismuth Ferrite from Quasi-Harmonic Free Energy Calculations
• Meta-screening and permanence of polar distortion in metallized ferroelectrics
• Pressure-induced structural, electronic, and magnetic effects in BiFeO3
• Jahn-Teller, polarity and insulator-to-metal transition in BiMnO3 at high pressure
• First-Principles Calculation of Born Effective Charges and Spontaneous Polarization of Ferroelectric Bismuth Titanate
• Giant Negative Thermal Expansion Induced by the Synergistic Effects of Ferroelectrostriction and Spin-Crossover in PbTiO3-Based Perovskites
• Structural, Elastic and Electronic Properties of $SmFe{O}_3$ using Density Functional Theory
• Magnetism and electronic properties of BiFeO3 under lower pressure
• $A$-cation control of magnetoelectric quadrupole order in $A$(TiO)Cu${}_4$(PO${}_4$)${}_4$ ($A$ = Ba, Sr, and Pb)
• Magnetoelectric ordering of BiFeO3 from the perspective of crystal chemistry
• Prediction of an Extended Ferroelectric Clathrate
• Phase Transitions and Antiferroelectrivity in BiFeO3 from Atomic Level Simulations
• Pressure-driven metal-insulator transition in BiFeO${}_3$ from Dynamical Mean-Field Theory
• High Temperature Emissivity, Reflectivity, and X-ray absorption of BiFeO3
• Ferroelectricity in strained Hf${}_2$CF${}_2$ monolayer
• Pressure induced phase transitions in Sm-doped BiFeO3 in the morphotropic phase boundary
• Epitaxial strain control of hole-doping induced phases in a multiferroic Mott insulator Bi2FeCrO6
• Pleomorphic structural imperfections caused by pulsed Bi-implantation in the bulk and thin-film morphologies of TiO2
• Unveiling multiferroic proximity effect in graphene
• Influence of crystal structure on charge carrier effective masses in BiFeO${}_3$
• Theoretical and Experimental Investigation on Structural, Electronic and Magnetic Properties of layered Mn5O8
• Evolution of the electronic and lattice structure with carrier injection in BiFeO${}_3$
• Polymorphism in Bi-based perovskite oxides: a first-principles study
• Alterferroicity with seesaw-type magnetoelectricity
• Role of Te in the low dimensional multiferroic material FeTe2O5Br
• Elastic properties assessment in the multiferroic BiFeO3 by pump and probe method
• Spin-current driven Dzyaloshinskii-Moriya interaction in the multiferroic BiFeO3 from first-principles
• First-principles study of dielectric properties of ferroelectric perovskite oxides with on-site and inter-site Hubbard interactions
• Comment on "Ferroelectrically Induced Weak Ferromagnetism by Design", C. Fennie, PRL 100, 167203 (2008)
• Signature of half-metallicity in ${\text{BiFeO}}_{\text{3}}$
• Metamagnetism stabilized giant magnetoelectric coupling in ferroelectric \textit{x}BaTiO${}_3$-(1-\textit{x})BiCoO${}_3$ solid solution
• Inorganic photovoltaic cells based on BiFeO3: spontaneous polarization, lattice matching, light polarization and their relationship to photovoltaic performance
• Superlubric sliding ferroelectricity
• High-Temperature Phonon Spectra of Multiferroic BiFeO3 from Inelastic Neutron Spectroscopy
• High On/Off Ratio Memristive Switching of Manganite-Cuprate Bilayer by Interfacial Magnetoelectricity
• Impact of the surface phase transition on magnon and phonon excitations in BiFeO3 nanoparticles
• Van der Waals Layered Ferroelectric CuInP2S6: Physical Properties and Device Applications
• Evidence for pressure induced polarization rotation, octahedral tilting and reentrant ferroelectric phase in tetragonal (Pb0.5Bi0.5)(Ti0.5Fe0.5)O3
• New class of planar ferroelectric Mott insulators via first principles design
• Anomalous structural behavior and antiferroelectricity in BiGdO${}_3$: Detailed temperature and high pressure study
• Understanding electronic excited states in BiFeO${}_3$ via ab initio calculations and symmetry analysis
• Prediction of Magnetoelectric behavior in Bi2MnTiO6
• Theoretical Investigation of the Magnetoelectric Properties of Bi2NiTiO6
• Hard x-ray standing-wave photoemission study of the interfaces in a BiFeO${}_3$/La${}_{0.7}$Sr${}_{0.3}$MnO${}_3$ superlattice
• Ferroelectric polarization switching with a remarkably high activation-energy in orthorhombic GaFeO3 thin films
• Magnetoelectric Properties of Pb Free Bi2FeTiO6: A Theoretical Investigation
• Giant magnetoelectric coupling in multiferroic PbTi${}_{1-x}$V${}_x$O${}_3$ from density functional calculations
• Prediction of new multiferroic and magnetoelectric material Fe3Se4
• Extraordinary Tunability of the Superexchange Interactions in Nanoparticles of the Multiferroic 0.50BiFeO3-0.50PbTiO3
• High-Curie-temperature ferrimagnetism and ferroelectricity in Bi2FeMoO6