Fig. 5: DFT calculations and phase-field simulations. | Nature Communications

Fig. 5: DFT calculations and phase-field simulations.

From: Beyond phase boundaries: atomic mechanisms governing structure and property variations in (K, Na)NbO3-based ferroelectrics

Fig. 5: DFT calculations and phase-field simulations.The alternative text for this image may have been generated using AI.

a–c Relaxed crystal structure of KNN, KNN-Li, and KNN-Bi supercells by setting the matrix symmetry as monoclinic Pm phase; d Nb–O bond length of KNN supercells, and Nb–O bond length nearest to Li and Bi atoms of KNN-Li and KNN-Bi supercells; e–g calculated charge density of KNN, KNN-Li, and KNN-Bi supercells; h phase-field simulated domains of KNN, KNN-Li, and KNN-BNZ samples with and without applied electric field; i corresponding Landau energy profiles.

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