Ab initio study of ferroelectric domain walls in PbTiO3

Abstract

We have investigated the atomistic structure of the 180-degree and 90-degree domain boundaries in the ferroelectric perovskite compound PbTiO3 using a first-principles ultrasoft-pseudopotential approach. For each case we have computed the position, thickness and creation energy of the domain walls, and an estimate of the barrier height for their motion has been obtained. We find both kinds of domain walls to be very narrow with a similar width of the order of one to two lattice constants. The energy of the 90-dergree domain wall is calculated to be 35 mJ/m^2, about a factor of four lower than the energy of its 180-degree counterpart, and only a miniscule barrier for its motion is found. As a surprising feature we detected a small offset of 0.15-0.2 eV in the electrostatic potential across the 90-degree domain wall.

arXiv comment12 pages, with 9 postscript figures embedded. Uses REVTEX and epsf macros. Also available at http://www.physics.rutgers.edu/~dhv/preprints/bm_dw/index.html

References in corpus (9)

• First-principles theory of ferroelectric phase transitions for perovskites: The case of BaTiO3
• Phase transitions in BaTiO${}_3$ from first principles
• The physics of dynamical atomic charges: the case of ABO3 compounds
• Lattice dynamics of BaTiO3, PbTiO3 and PbZrO3: a comparative first-principles study
• Ab initio study of BaTiO3 and PbTiO3 surfaces in external electric fields
• Ab-initio study of BaTiO3 surfaces
• Theory of PbTiO3, BaTiO3, and SrTiO3 Surfaces
• First-principles investigation of 180-degree domain walls in BaTiO_3
• Periodic Slab LAPW Computations for Ferroelectric BaTiO${}_3$

Cited by in corpus (103)

• Physics of thin-film ferroelectric oxides
• Domain wall creep in epitaxial ferroelectric Pb(Zr0.2Ti0.8)O3 thin films
• Anisotropic conductance at improper ferroelectric domain walls
• Ferroelectric Materials for Solar Energy Conversion: Photoferroics Revisited
• Theory of polarization enhancement in epitaxial BaTiO${}_3$/SrTiO${}_3$ superlattices
• A first-principles study of oxygen vacancy pinning of domain walls in PbTiO3
• Domain walls of ferroelectric BaTiO3 within the Ginzburg-Landau-Devonshire phenomenological model
• First-principles study of ferroelectric domain walls in multiferroic bismuth ferrite
• Domain wall roughness in epitaxial ferroelectric PbZr0.2Ti0.8O3 thin films
• "Head-to-head" and "tail-to-tail" 180-degree domain walls in an isolated ferroelectric
• The nature of iron-oxygen vacancy defect centers in PbTiO3
• Structure and dielectric response in the high $T_c$ ferroelectric Bi(Zn,Ti)O${}_3$-PbTiO${}_3$ solid solutions
• Nanoscale studies of domain wall motion in epitaxial ferroelectric thin films
• Structural Domain Walls in Polar Hexagonal Manganites
• Large scale and linear scaling DFT with the CONQUEST code
• Ferroelectricity at ferroelectric domain walls
• Polarization Switching Dynamics Governed by Thermodynamic Nucleation Process in Ultrathin Ferroelectric Films
• Domain wall conduction in multiaxial ferroelectrics
• Ideal barriers to polarization reversal and domain-wall motion in strained ferroelectric thin films
• Formation and switching of defect dipoles in acceptor doped lead titanate: A kinetic model based on first-principles calculations
• Atomic Imaging of Mechanically Induced Topological Transition of Ferroelectric Vortices
• Ferroelectric Negative Capacitance Domain Dynamics
• Ferroelectric Polycrystals: Structural and microstructural levers for property engineering via domain-wall dynamics
• Smallest 90o domains in epitaxial ferroelectric films
• Domain walls in a perovskite oxide with two primary structural order parameters: first-principles study of BiFeO${}_3$
• Conductivity of twin walls - surface junctions in ferroelastics: interplay of deformation potential, octahedral rotations, improper ferroelectricity and flexoelectric coupling
• Electric field induced phase transition and electrocaloric effect in PMN-PT
• Polarization states of polydomain epitaxial Pb(Zr1-xTix)O3 thin films and their dielectric properties
• Design of a multifunctional polar metal via first-principles high-throughput structure screening
• Universality of the Scaling Law for Ferroic Domains
• Theory of hypothetical ferroelectric superlattices incorporating head-to-head and tail-to-tail 180${}^{\circ }$ domain walls
• Reinterpretation of bond-valence model with bond-order formalism: an improved bond-valence based interatomic potential for PbTiO${}_3$
• First-principles studies of multiferroic and magnetoelectric materials
• Bloch-type Domain Walls in Rhombohedral BaTiO3
• Origin of Ferroelastic Domains in Free-Standing Single Crystal Ferroelectric Films
• Wannier-based definition of layer polarizations in perovskite superlattices
• Oxygen vacancies nucleate charged domain walls in ferroelectrics
• Prediction of intrinsic ferroelectricity and large piezoelectricity in monolayer arsenic chalcogenides
• Electrodynamics of ferroelectric films with negative capacitance
• Polar Coupling Enabled Nonlinear Optical Filtering at MoS${}_2$/Ferroelectric Heterointerfaces
• Coherent Ferroelectric Switching by Atomic Force Microscopy
• Thermal quench effects on ferroelectric domain walls
• Field Tuning of Ferromagnetic Domain Walls on Elastically Coupled Ferroelectric Domain Boundaries
• Impact of the tip radius on the lateral resolution in piezoresponse force microscopy
• Improper origin of polar displacements at CaTiO3 and CaMnO3 Twin Walls
• Moiré polar vortex, flat bands and Lieb lattice in twisted bilayer BaTiO${}_3$
• Tunable vertical ferroelectricity and domain walls by interlayer sliding in $\beta$-ZrI${}_2$
• Model of two-dimensional electron gas formation at ferroelectric interfaces
• Origin of Stationary Domain Wall Enhanced Ferroelectric Susceptibility
• Imaging and characterization of conducting ferroelectric domain walls by photoemission electron microscopy
• Photoinduced Domain Pattern Transformation in Ferroelectric/Dielectric Superlattices
• Phase-field modeling and electronic structural analysis of flexoelectric effect at 180° domain walls in ferroelectric PbTiO3
• A new symmetry-based framework for discovering minimum energy pathways
• The screening effects influence on the nano-domain tailoring in ferroelectrics-semiconductors
• Brownian electric bubble quasiparticles
• First-principles study of two-dimensional electron and hole gases at the head-to-head and tail-to-tail 180${}^{\circ }$ domain walls in PbTiO${}_3$ ferroelectric thin films
• Exploration of the momentum of ferroelectric domain walls via molecular dynamics simulations
• Theory of polarization textures in crystal supercells
• Ab Initio Generalized Langevin Equation
• Electron trapping by neutral pristine ferroelectric domain walls in BiFeO${}_3$
• Evidence for dielectric aging due to progressive 180 domain wall pinning in polydomain Pb(Zr0.45Ti0.55)O3 thin films
• Impact of elasticity on the piezoresponse of adjacent ferroelectric domains investigated by scanning force microscopy
• Stable Charged Antiparallel Domain Walls in Hyperferroelectrics
• Ferroelectric Exchange Bias Affects Interfacial Electronic States
• Photovoltaic effect in multi-domain ferroelectric perovskite oxides
• Parameter-free prediction of phase transition in PbTiO3 through combination of quantum mechanics and statistical mechanics
• A ferroelectric problem beyond the conventional scaling law
• Domain walls and ferroelectric reversal in corundum derivatives
• Dynamical manipulation of polar topologies from acoustic phonon pumping
• Narrow waveguide based on ferroelectric domain wall
• Ab initio study of the ferroelectric strain dependence and 180${}^{\circ }$ domain walls in the barium metal fluorides BaMgF${}_4$ and BaZnF${}_4$
• Elastic anomalies associated with domain switching in BaTiO${}_3$ single crystals under in-situ electrical cycling
• Domain wall fluctuations in ferroelectrics coupled to strain
• Erratum: Photovoltage from ferroelectric domain walls in BiFeO${}_3$
• Assessing the nature of nanoscale ferroelectric domain walls in lead titanate multilayers
• Polar morphologies from first principles: PbTiO${}_3$ films on SrTiO${}_3$ substrates and the $p(2\times \Lambda )$ surface reconstruction
• Thermal disorder and phonon softening in the ferroelectric phase transition of lead titanate
• Two-Dimensional Multiferroics: Ferroelasticity, Ferroelectricity, Domain Wall, and Potential Mechano-Opto-Electronic Applications
• Dynamic Tilting of Ferroelectric Domain Walls via Optically Induced Electronic Screening
• Thermal stability of nano-scale ferroelectric domains by molecular dynamics modeling
• Zig-zag charged domain walls in ferroelectric PbTiO${}_3$
• Strain-gradient-induced switching of nanoscale domains in free-standing ultrathin films
• Liquid-crystal-like dynamic transition in ferroelectric/dielectric superlattices
• Impact of domains on the orthorhombic-tetragonal transition of BaTiO${}_3$: an ab initio study
• Band offsets in heterojunctions between cubic perovskite oxides
• Pinning of domain walls by strontium layer in BaTiO3 perovskite: an atomic-scale study
• A method to study ageing of polydomain ferroelectrics using measurements of nonlinear permittivity
• Polarization switching induced by domain wall sliding in two-dimensional ferroelectric monochalcogenides
• Atomic Structure of Steps on 180^o Ferroelectric Domain Walls in PbTiO_3
• Predicting phase transitions in PbTiO${}_3$ using zentropy through quasiharmonic phonon calculations
• Combined electrostatic and strain engineering of BiFeO${}_3$ thin films at the morphotropic phase boundary
• An empirical approach to measuring interface energies in mixed-phase bismuth ferrite
• Strain-induced bent domains in ferroelectric nitrides
• Nanoscale Non-Destructive Ferroelectric Characterization with Non-Contact Heterodyne Electrostrain Force Microscopy
• Intrinsic threshold electric field for domain wall motion in ferroelectrics based on discretized phase-field model
• Switchable Skyrmion-Antiskyrmion Tubes in Rhombohedral BaTiO${}_3$ and Related Materials
• Ferroelectric Properties and Topological Polar Textures of PbTiO${}_3$ from a Second-Principles Open-Source Interatomic Potential
• Atomic-environment-dependent thickness of ferroelastic domain walls
• Strain dependence of the Bloch domain component in 180${}^{\circ }$ domains in bulk PbTiO${}_3$ from first-principles
• Effect of External Normal and Parallel Electric Fields on 180^o Ferroelectric Domain Walls in PbTiO_3
• Building Materials Genome from Ground-State Configuration to Engineering Advance
• Quantitative piezoelectric force microscopy: Influence of tip shape, size, and contact geometry on the nanoscale resolution of an antiparallel ferroelectric domain wall
• Thermodynamical approach to nanodomain tailoring in thin ferroelectric-semiconductor films