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Dynamic tilting in perovskites
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 neut...
Autores principales: | , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2023
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9979940/ https://www.ncbi.nlm.nih.gov/pubmed/36862041 http://dx.doi.org/10.1107/S2053273322011949 |
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author | Handley, Christopher M. Ward, Robyn E. Freeman, Colin L. Reaney, Ian M. Sinclair, Derek C. Harding, John H. |
author_facet | Handley, Christopher M. Ward, Robyn E. Freeman, Colin L. Reaney, Ian M. Sinclair, Derek C. Harding, John H. |
author_sort | Handley, Christopher M. |
collection | PubMed |
description | 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 CaTiO(3). 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. |
format | Online Article Text |
id | pubmed-9979940 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2023 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-99799402023-03-03 Dynamic tilting in perovskites Handley, Christopher M. Ward, Robyn E. Freeman, Colin L. Reaney, Ian M. Sinclair, Derek C. Harding, John H. Acta Crystallogr A Found Adv Research Papers 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 CaTiO(3). 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. International Union of Crystallography 2023-01-23 /pmc/articles/PMC9979940/ /pubmed/36862041 http://dx.doi.org/10.1107/S2053273322011949 Text en © Christopher M. Handley et al. 2023 https://creativecommons.org/licenses/by/4.0/This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited. |
spellingShingle | Research Papers Handley, Christopher M. Ward, Robyn E. Freeman, Colin L. Reaney, Ian M. Sinclair, Derek C. Harding, John H. Dynamic tilting in perovskites |
title | Dynamic tilting in perovskites |
title_full | Dynamic tilting in perovskites |
title_fullStr | Dynamic tilting in perovskites |
title_full_unstemmed | Dynamic tilting in perovskites |
title_short | Dynamic tilting in perovskites |
title_sort | dynamic tilting in perovskites |
topic | Research Papers |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9979940/ https://www.ncbi.nlm.nih.gov/pubmed/36862041 http://dx.doi.org/10.1107/S2053273322011949 |
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