Strain dependence of the Bloch domain component in 180${}^{\circ }$ domains in bulk PbTiO${}_3$ from first-principles

Abstract

We investigate the emergence of Bloch-type polarization components in 180${}^{\circ }$ ferroelectric domain walls in bulk PbTiO${}_3$ under varying mechanical boundary conditions, using first-principles simulations based on density functional theory. A spontaneous Bloch component$-$primarily associated with Pb displacements confined within the PbO domain wall plane$-$condense under realistic strain conditions on top of the Ising-type domain walls. The amplitude and energetic stabilization of this component are highly sensitive to the in-plane lattice parameters. In particular, tensile strains akin to those imposed by DyScO${}_3$ substrates enhance the Bloch component and lead to energy reductions as large as 10.7 mJ/m${}^2$ (10.6 meV/$\square$) with respect to the most stable structure including only Ising and Néel components. We identify a relatively flat energy landscape for the Bloch polarization, highlighting the tunability of chiral textures through strain engineering. Our results offer a predictive framework for estimating the strain-dependent onset temperature of Bloch-type domain wall components and provide insight into the design of topologically nontrivial and chiral polar structures in ferroelectrics.

arXiv comment12 pages, 4 figures

References in corpus (23)

• Restoring the density-gradient expansion for exchange in solids and surfaces
• Generalized gradient approximation for solids and their surfaces
• The SIESTA method for ab initio order-N materials simulation
• Efficient index handling of multidimensional periodic boundary conditions
• Optimized norm-conserving Vanderbilt pseudopotentials
• The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table
• Numerical atomic orbitals for linear scaling
• Linear-scaling ab-initio calculations for large and complex systems
• First-principles theory of ferroelectric phase transitions for perovskites: The case of BaTiO3
• The physics of dynamical atomic charges: the case of ABO3 compounds
• Ab initio study of ferroelectric domain walls in PbTiO3
• First-principles study of epitaxial strain in perovskites
• "Head-to-head" and "tail-to-tail" 180-degree domain walls in an isolated ferroelectric
• Hopfions emerge in ferroelectrics
• Ferroelectricity at ferroelectric domain walls
• Epitaxially strained [001]-(PbTiO${}_3$)${}_1$(PbZrO${}_3$)${}_1$ superlattice and PbTiO${}_3$ from first principles
• The PSML format and library for norm-conserving pseudopotential data curation and interoperability
• Resonant x-ray diffraction from chiral electric-polarization structures
• Vector, Bidirector and Bloch Skyrmion Phases Induced by Structural Crystallographic Symmetry Breaking
• Non-Ising domain walls in c-phase ferroelectric lead titanate thin films
• Microscopic Origin of the Electric Dzyaloshinskii-Moriya Interaction
• Assessing the nature of nanoscale ferroelectric domain walls in lead titanate multilayers
• Topological phase transitions in perovskite superlattices driven by temperature, electric field, and doping

Cited by in corpus (1)

• Ferroelectric Properties and Topological Polar Textures of PbTiO${}_3$ from a Second-Principles Open-Source Interatomic Potential