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Thermodynamics and dielectric response of BaTiO3 by data-driven modeling - npj Computational Materials

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Thermodynamics and dielectric response of BaTiO3 by data-driven modeling - npj Computational Materials

Modeling ferroelectric materials from first principles is one of the successes of density-functional theory and the driver of much development effort, requiring an accurate description of the electronic processes and the thermodynamic equilibrium that drive the spontaneous symmetry breaking and the emergence of macroscopic polarization.

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Thermodynamics and dielectric response of BaTiO3 by data-driven modeling - npj Computational Materials

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Thermodynamics and dielectric response of BaTiO3 by data-driven modeling - npj Computational Materials

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