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
相关论文
共 50 条
  • [41] Cation reorientation and octahedral tilting in the metal-organic perovskites MAPI and FAPI
    Cordero, F.
    Trequattrini, F.
    Craciun, F.
    Paoletti, A. M.
    Pennesi, G.
    Zanotti, G.
    JOURNAL OF ALLOYS AND COMPOUNDS, 2021, 867
  • [42] Locked octahedral tilting in orthorhombic perovskites: At the boundary of the general rule predicting phase transitions
    Ardit, M.
    Dondi, M.
    Cruciani, G.
    PHYSICAL REVIEW B, 2017, 95 (02)
  • [43] Phase transitions in hybrid layered halide perovskites - Hydrogen bonding meets octahedral tilting
    Woodward, P. M.
    Holzapfel, N. P.
    Liu, T.
    Race, J.
    Milder, A.
    ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES, 2021, 77 : C150 - C150
  • [44] Nature of the octahedral tilting phase transitions in perovskites: A case study of CaMnO3
    Klarbring, Johan
    Simak, Sergei I.
    PHYSICAL REVIEW B, 2018, 97 (02)
  • [45] Structural Disorder by Octahedral Tilting in Inorganic Halide Perovskites: New Insight with Bayesian Optimization
    Li, Jingrui
    Pan, Fang
    Zhang, Guo-Xu
    Liu, Zenghui
    Dong, Hua
    Wang, Dawei
    Jiang, Zhuangde
    Ren, Wei
    Ye, Zuo-Guang
    Todorovic, Milica
    Rinke, Patrick
    SMALL STRUCTURES, 2024, 5 (11):
  • [46] DYNAMIC TESTING OF THE TILTING-PAD JOURNAL BEARING
    DMOCHOWSKI, W
    BROCKWELL, K
    TRIBOLOGY TRANSACTIONS, 1995, 38 (02): : 261 - 268
  • [47] Good Vibrations: Locking of Octahedral Tilting in Mixed-Cation Iodide Perovskites for Solar Cells
    Ghosh, Dibyajyoti
    Atkins, Philip Walsh
    Islam, M. Saiful
    Walker, Alison B.
    Eames, Christopher
    ACS ENERGY LETTERS, 2017, 2 (10): : 2424 - 2429
  • [48] Dynamic analysis for bogies of locomotive driving tilting train
    Zhong, Wensheng
    Luo, Shihui
    Xinan Jiaotong Daxue Xuebao/Journal of Southwest Jiaotong University, 2000, 35 (06): : 590 - 594
  • [49] Study on dynamic curving behavior of tilting passenger cars
    Liu, Hongyou
    Zeng, Jing
    Chinese Journal of Mechanical Engineering (English Edition), 2002, 15 (04): : 360 - 365
  • [50] A Study on a Dynamic Modelling for the Development of the Tilting Train Simulator
    Kim, Jung-Seok
    Kim, Nam-Po
    TRANSACTIONS OF THE KOREAN SOCIETY OF MECHANICAL ENGINEERS A, 2005, 29 (09) : 1183 - 1190
12345