Electron-lattice coupling contributions to polarization switching in charge-order-induced ferroelectrics

Abstract

We carry out first-principles density-functional-theory calculations to elucidate the polarization switching mechanism in charge-ordering-induced ferroelectrics based on the prototypical case of the (SrVO${}_3$)${}_1$(LaVO${}_3$)${}_1$ superlattice. We find that lattice relaxation for a specific charge ordering state can "lock" that state in, making non-adiabatic switching to a different CO variant energetically prohibitive, and in some cases, even making the energy barrier for adiabatic switching prohibitively large. We classify charge-ordering materials into two types, polyhedral breathing and off-centering displacement, based on the type of lattice mode most strongly coupled to the charge ordering. We demonstrate that the non-adiabatic electron hopping induced by an external electric field is expected only in off-centering-displacement-type charge-ordering-induced ferroelectrics. This successfully explains the different observed switching behaviors of LuFe${}_2$O${}_4$ and Fe${}_3$O${}_4$. These results offer a new understanding of the polarization switching mechanism in charge-ordering-induced ferroelectrics that provides guidance for the design and discovery of charge-ordering-induced ferroelectric materials and suggests a strategy for realizing "electronic ferroelectricity" with polarization switching on electronic rather than lattice time scales.

References in corpus (29)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Dynamical singlets and correlation-assisted Peierls transition in VO2
• A First-Principles Approach to Insulators in Finite Electric Fields
• Multiferroicity due to charge ordering
• Spin structure and magnetic frustration in multiferroic RMn2O5 (R = Tb, Ho, Dy)
• Spin and charge ordering in self-doped Mott insulators
• Electric-field induced polarization paths in PZT alloys
• Charge Order and the Origin of Giant Magnetocapacitance in LuFe2O4
• Erratum: Landau Analysis of the Symmetry of the Magnetic Structure and Magnetoelectric Interaction in Multiferroics [Phys. Rev. B 76, 05447 (2007)]
• Charge order in LuFe2O4: an unlikely route to ferroelectricity
• Electronic Ferroelectricity and Frustration
• Ferroelectricity in multiferroic magnetite Fe3O4 driven by noncentrosymmetric Fe2+/Fe3+ charge-ordering: First-principles study
• Interplay of octahedral rotations and breathing distortions in charge ordering perovskite oxides
• Ferroelectricity driven by the non-centrosymmetric magnetic ordering in multiferroic TbMn_2O_5: a first-principles study
• Resonant x-ray diffraction study of the magnetoresistant perovskite Pr0.6Ca0.4MnO3
• Different routes to charge disproportionation in perovskites-type Fe oxides
• Anomaly in the dielectric response at the charge orbital ordering transition of crystalline Pr0.67Ca0.33MnO3
• Multiferroicity induced by dislocated spin-density waves
• Absence of polar order in LuFe2O4
• Lattice Energetics and Correlation-Driven Metal-Insulator Transitions: The Case of Ca${}_2$RuO${}_4$
• Disentangling lattice and electronic contributions to the metal-insulator transition from bulk vs. layer confined RNiO${}_3$
• Anisotropic Optic Conductivities due to Spin and Orbital Orderings in LaVO3 and YVO3: First-Principles Studies
• Charge-order-induced ferroelectricity in LaVO${}_3$/SrVO${}_3$ superlattices
• Origin of the Ising Ferrimagnetism and Spin-Charge Coupling in LuFe2O4
• First-principles perturbative computation of dielectric and Born charge tensors in finite electric fields
• First-Principles Perturbative Computation of Phonon Properties of Insulators in Finite Electric Fields
• Charge Ordering and Ferroelectricity in Half-doped Manganites
• Improper magnetic ferroelectricity of nearly pure electronic nature in cycloidal spiral CaMn${}_7$O${}_{12}$
• Superlattice-induced ferroelectricity in charge-ordered La${}_{1/3}$Sr${}_{2/3}$FeO${}_3$

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