Dynamic tilting in perovskites

被引：12
|
作者：
Handley, Christopher M. [1 ]
Ward, Robyn E. [1 ,2 ]
Freeman, Colin L. [1 ]
Reaney, Ian M. [1 ]
Sinclair, Derek C. [1 ]
Harding, John H. [1 ]
机构：
[1] Univ Sheffield, Dept Mat Sci & Engn, Sir Robert Hadfield Bldg,Mappin St, Sheffield S1 3JD, S Yorkshire, England
[2] Univ Nottingham, Digital Res Serv, Univ Pk, Nottingham NG7 2RD, England
来源：
ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES | 2023年 / 79卷
基金：
英国工程与自然科学研究理事会;
关键词：
perovskites; tilt; diffraction; molecular; dynamics; superlattice; DIFFRACTION; SIMULATIONS; OCTAHEDRA; PHONONS; CATIO3;
D O I：
10.1107/S2053273322011949
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
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.
引用
收藏
页码：163 / 170
页数：8
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