Title: Density Functional Theory Study of Vortex Structure in a Ferroelectric NanoparticleOral: Density Functional Theory Study of Vortex Structure in a Ferroelectric Nanoparticle

Topological defects in spontaneous polarization have garnered significant attention for their potential in engineering reconfigurable electronic devices. Using in-operando x-ray Bragg coherent diffraction, we identify the vortex core as a 1D nanorod within the nanocrystal. we observed the transformation path of the core of an individual vortex structure within a single BaTiO3 nanoparticle. Under an external electric field, the vortex core undergoes a reversible hysteretic transformation path [1, 2]. The paraelectric nanorod inside the ferroelectric nanoparticle can be viewed as a conductive channel. In this study, we employ ab initio molecular dynamics to complement the experimental observations, aiming to understand the impact of rotating polarization on the electronic spins of the nanorod. Our findings indicate that the directionality of the spin varies with the polar texture, suggesting new avenues for designing quantum magnetoelectric devices. We believe this work will provide valuable insights for future research on quantum computing and spin phenomena in ferroelectric nanomaterials.



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[1] Karpov, D., Liu, Z., Rolo, T. et al. Nat Commun 8, 280 (2017). https://doi.org/10.1038/s41467-017-00318-9

[2] X.shi, NNazirkar, et al., Enhanced piezoelectric response