view article
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.

Journal logoJOURNAL OF
APPLIED
CRYSTALLOGRAPHY
ISSN: 1600-5767
Volume 48| Part 5| October 2015| Pages 1560-1572
https://doi.org/10.1107/S1600576715016404
Follow J. Appl. Cryst.
Sign up for e-alerts
E-alerts
Follow J. Appl. Cryst. on Twitter
Twitter
Follow us on facebook
Facebook
Sign up for RSS feeds
RSS