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Publication
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November 10, 2025

Strain dependence of the Bloch domain component in 180° domains in bulk PbTiO3 from first-principles

J. Appl. Phys. 138, 044105 (2025)

We investigate the emergence of Bloch-type polarization components in  ferroelectric domain walls in bulk PbTiO  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—can 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  substrates enhance the Bloch component and lead to energy reductions as large as 10.7 mJ/m  (10.6 meV/ ⁠, where  stands for “per domain wall unit cell”) 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.

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