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arXiv · 2505.08436

Strain dependence of the Bloch domain component in 180$^\circ$ domains in bulk PbTiO$_{3}$ from first-principles

Stephen Chege·Louis Bastogne·Fernando Gómez-Ortiz·James Sifuna·George Amolo·Philippe Ghosez·Javier Junquera
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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 N\'eel 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.

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Stephen Chege, Louis Bastogne, Fernando Gómez-Ortiz, James Sifuna, George Amolo, Philippe Ghosez, Javier Junquera. 2025-05-13. Strain dependence of the Bloch domain component in 180$^\circ$ domains in bulk PbTiO$_{3}$ from first-principles. https://doi.org/10.1063/5.0279988

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