Strain dependence of the Bloch domain component in 180$^\circ$ domains in bulk PbTiO$_{3}$ from first-principles
Strain dependence of the Bloch domain component in 180$^\circ$ domains in bulk PbTiO$_{3}$ from first-principles
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.
Stephen Chege、Louis Bastogne、Fernando Gómez-Ortiz、James Sifuna、George Amolo、Philippe Ghosez、Javier Junquera
物理学晶体学
Stephen Chege,Louis Bastogne,Fernando Gómez-Ortiz,James Sifuna,George Amolo,Philippe Ghosez,Javier Junquera.Strain dependence of the Bloch domain component in 180$^\circ$ domains in bulk PbTiO$_{3}$ from first-principles[EB/OL].(2025-05-13)[2025-07-16].https://arxiv.org/abs/2505.08436.点此复制
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