ML-MD simulations reveal a supercell-size-driven transition from homogeneous to domain-wall-mediated polarization switching in BaTiO3, with >50% coercive field increase linked to polarization fluctuations via Shannon entropy.
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Transition from Homogeneous to Domain-Wall-Mediated Polarization Switching in BaTiO3: A Machine-Learning Molecular Dynamics Study
ML-MD simulations reveal a supercell-size-driven transition from homogeneous to domain-wall-mediated polarization switching in BaTiO3, with >50% coercive field increase linked to polarization fluctuations via Shannon entropy.