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. 2017 May 10;3(5):e1602371. doi: 10.1126/sciadv.1602371

Fig. 5. DW dynamics revealed by first principles–based model calculations.

Fig. 5

(A) Atomistic view of YMnO3 in the (001) plane across the interlocked antiphase boundary and ferroelectric DW. The MnO5 polyhedra are shaded in purple. The displacements of apical oxygen atoms in the down-domain (left), DW (middle), and up-domain (right) regions are displayed by red, green, and blue arrows, respectively. The trimers are indicated by dashed triangles. The black and white double-headed arrows illustrate the amplitudes and directions of the periodic DW sliding. (B) Ground-state configuration of the three order parameters across the DW obtained by minimizing the model Hamiltonian. (C) Phonon spectral function projected to the Q, φ, and P modes. The ripples are due to the finite size (120 sites) of the supercell. The lower panels in the log scale show the spectral intensity of the low-energy nondispersive branch. (D) Real-space oscillation of δQ, δφ, and δP for a regular dispersive phonon at the terahertz range (top) and the localized DW sliding mode at the gigahertz range (bottom).