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

Chege, Stephen; Bastogne, Louis; Gomez Ortiz, Fernando; Sifuna, James; Amolo, George; Ghosez, Philippe; Junquera, Javier

doi:10.1063/5.0279988

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

Chege, Stephen; Bastogne, Louis; Gomez Ortiz, Fernando et al.

2025 • In Journal of Applied Physics, 138 (4)

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10.1063/5.0279988

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This paper is part of the Special Topic; Ferroic Materials; Domains; and Domain Walls: Bridging Fundamentals with Next-Generation Technology

Abstract :

[en] We investigate the emergence of Bloch-type polarization components in 180 ferroelectric domain walls in bulk PbTiO 3 under varying mechanical boundary conditions, using first-principles simulations based on density functional theory. A spontaneous Bloch componentprimarily 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 3 substrates enhance the Bloch component and lead to energy reductions as large as 10.7 mJ/m 2 (10.6 meV/A, where A 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.

Disciplines :

Physics

Author, co-author :

Chege, Stephen ; Materials Modeling Group, Department of Physics, Earth and Environmental Sciences, The Technical University of Kenya, Nairobi, Kenya

Bastogne, Louis ; Université de Liège - ULiège > Quantum Materials (Q-MAT)

Gomez Ortiz, Fernando ; Université de Liège - ULiège > Département de physique > Physique théorique des matériaux

Sifuna, James ; Materials Modeling Group, Department of Physics, Earth and Environmental Sciences, The Technical University of Kenya, Nairobi, Kenya ; Theoretical Condensed Matter Group, Department of Natural Science, The Catholic University of Eastern Africa, Nairobi, Kenya

Amolo, George ; Materials Modeling Group, Department of Physics, Earth and Environmental Sciences, The Technical University of Kenya, Nairobi, Kenya

Ghosez, Philippe ; Université de Liège - ULiège > Département de physique > Physique théorique des matériaux

Junquera, Javier ; Departamento de Ciencias de la Tierra y Física de la Materia Condensada, Universidad de Cantabria, Avenida de los Castros s/n, Santander, Spain

Language :

English

Title :

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

Publication date :

14 October 2025

Journal title :

Journal of Applied Physics

ISSN :

0021-8979

eISSN :

1089-7550

Publisher :

AIP Publishing

Volume :

138

Issue :

Peer reviewed :

Peer Reviewed verified by ORBi

Additional URL :

https://pubs.aip.org/aip/jap/article-pdf/doi/10.1063/5.0279988/20615356/044105_1_5.0279988.pdf

Funders :

MICINN - Ministerio de Ciencia e Innovacion
Marie Skłodowska-Curie Actions
F.R.S.-FNRS - Fonds de la Recherche Scientifique

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