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Figure 1
A schematic illustration of the workflow for generating a large ensemble simulation using reverse Monte Carlo simulations. Either this can be folded back onto a small unit cell, or the atomic displacements can be projected onto the tight-binding modes of a small unit cell. Inset: G(r) centered at r = 2 Å highlights the Ti—O bond lengths.

Journal logoJOURNAL OF
APPLIED
CRYSTALLOGRAPHY
ISSN: 1600-5767
Volume 48| Part 5| October 2015| Pages 1560-1572
https://doi.org/10.1107/S1600576715016404
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