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Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
Intertwined Swirling Polarization States in BaTiO_{3} with Embedded BaZrO_{3} Nanoregions
R Machado1, F Di Rino2, M Sepliarsky1
1Instituto de Física Rosario, UNR-CONICET, 27 de Febrero 210 Bis, 2000 Rosario, Argentina.
Abstract:
Ferroelectric materials embedded with dielectric inclusions offer a unique platform for exploring novel topological polar textures. Using first-principles-based atomistic simulations, we investigate the polarization behavior of a BaTiO_{3} matrix containing segregated BaZrO_{3} nanoregions. We demonstrate that the polar texture in three-dimensionally ordered arrays of dielectric inclusions is governed by their size and spacing, revealing three distinct regimes. At large separations, the nanocomposite exhibits bulklike BaTiO_{3} phase transitions, while at smaller spacings, interconnected swirling polarization patterns give rise to vortex supercrystal states. We analyze the stabilization mechanisms of these states and show that each regime is characterized by distinct switching behavior. Furthermore, we find that nanocomposites with randomly distributed dielectric inclusions exhibit swirling polarization textures, giving rise to an amorphous network of entangled vortices. Our findings provide new insights into the physics of relaxor ferroelectrics, are consistent with recent experimental observations, and open up new possibilities for designing materials with emergent topological functionalities.
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