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

Abstract: We investigate the emergence of Bloch-type polarization components in 180º ferroelectric domain walls in bulk PbTiO3 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 DyScO3 substrates enhance the Bloch component and lead to energy reductions as large as 10.7 mJ/m2 (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.

 Autoría: Chege S., Bastogne L., Gómez-Ortiz F., Sifuna J., Amolo G., Ghosez P., Junquera J.,

 Fuente: Journal of Applied Physics, 2025, 138(4), 044105

 Editorial: American Institute of Physics

 Fecha de publicación: 01/07/2025

 Nº de páginas: 11

 Tipo de publicación: Artículo de Revista

 DOI: 10.1063/5.0279988

 ISSN: 0021-8979,1089-7550,1520-8850

 Proyecto español: PID2022-139776NB-C63

 Url de la publicación: https://doi.org/10.1063/5.0279988

Autoría

CHEGE, STEPHEN

BASTOGNE, LOUIS

FERNANDO GOMEZ ORTIZ

SIFUNA, JAMES

AMOLO, GEORGE

GHOSEZ, PHILIPPE