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F. Di Rino

Publications and source records attributed to F. Di Rino.

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Intertwined Swirling Polarization States in BaTiO$_3$ with Embedded BaZrO$_3$ Nanoregions

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 bulk-like BaTiO3 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.

cond-mat.mtrl-sci

A Local-Phase Framework for the BaTi_{1-x}Zr_xO_3$ Phase Diagram: From Ferroelectricity to Dipolar Glass

We apply a first-principles-based atomistic model to investigate the BaTi(1-x)Zr(x)O3 phase diagram, focusing on both macroscopic and local structural changes. Our approach, which combines molecular dynamics with machine learning techniques, accurately captures the influence of Ti and Zr cations on their local environment and its evolution with composition and temperature. The computed phase diagram shows excellent agreement with existing experimental and theoretical data. Beyond reproducing known results, our analysis reveals that the behavior of the solid solution across different compositions and temperatures can be understood in terms of coexisting Ti cells with different symmetries, whose stability depends on the local B-site configuration. This local-phase-based approach provides a unified description of the distinct regions of the solid solution, including ferroelectric, relaxor, and dipolar glass phases, and captures the continuous evolution from one regime to another. Our findings demonstrate how atomic-level distortions drive the complex macroscopic behavior of the material.

cond-mat.mtrl-sci