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Figure 4
(a) Room-temperature P4mm crystal symmetry of BaTiO3, with exaggerated displacements of the Ti and O positions to illustrate the ferroelectric dipole. (b) The PDF analysis reveals a local distortion present at room temperature that resembles the low-temperature R3m crystal structure (Kwei et al., 1995BB24; Ravel et al., 1998BB33; Page et al., 2010BB30), illustrated here with exaggerated Ti and O displacements. (c) The folded atomistic big-box ensemble generated from an RMC simulation, overlain with the anisotropic displacement ellipsoids determined from small-box modeling of the PDF (R3m structure). The (200), (020) and (002) planes are shown to illustrate the net displacement of the O-atom positions rather than the Ti- and Ba-atom positions.

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