Details

Autor(en) / Beteiligte

• Handley, Christopher M.
• Ward, Robyn E.
• Freeman, Colin L.
• Reaney, Ian M.
• Sinclair, Derek C.
• Harding, John H.

Titel

Dynamic tilting in perovskites

Ist Teil von

• Acta crystallographica. Section A, Foundations and advances, 2023-03, Vol.79 (2), p.163-170

Ort / Verlag

5 Abbey Square, Chester, Cheshire CH1 2HU, England: International Union of Crystallography

Erscheinungsjahr

2023

Link zum Volltext

Quelle

Wiley Online Library - AutoHoldings Journals

Beschreibungen/Notizen

• A new computational analysis of tilt behaviour in perovskites is presented. This includes the development of a computational program – PALAMEDES – to extract tilt angles and the tilt phase from molecular dynamics simulations. The results are used to generate simulated selected‐area electron and neutron diffraction patterns which are compared with experimental patterns for CaTiO3. The simulations not only reproduced all symmetrically allowed superlattice reflections associated with tilt but also showed local correlations that give rise to symmetrically forbidden reflections and the kinematic origin of diffuse scattering. A new computational program to analyse and extract tilt data from molecular dynamics simulations of perovskites is presented and results compared with experimental data.