Dynamic tilting in perovskites.

IF 1.9 4区材料科学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Acta Crystallographica Section A: Foundations and Advances Pub Date : 2023-03-01 DOI:10.1107/S2053273322011949

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

引用次数: 1

Abstract

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.

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钙钛矿的动态倾斜。

提出了一种新的钙钛矿倾斜行为的计算分析方法。这包括开发一个计算程序- PALAMEDES -从分子动力学模拟中提取倾斜角度和倾斜相。结果用于生成模拟的选择区域电子和中子衍射图，并与CaTiO3的实验图进行了比较。模拟不仅再现了与倾斜相关的所有对称允许的超晶格反射，而且还显示了引起对称禁止反射和漫射散射的运动学起源的局部相关性。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Acta Crystallographica Section A: Foundations and Advances CHEMISTRY, MULTIDISCIPLINARYCRYSTALLOGRAPH-CRYSTALLOGRAPHY

CiteScore

2.60

自引率

11.10%

发文量

419

期刊介绍： Acta Crystallographica Section A: Foundations and Advances publishes articles reporting advances in the theory and practice of all areas of crystallography in the broadest sense. As well as traditional crystallography, this includes nanocrystals, metacrystals, amorphous materials, quasicrystals, synchrotron and XFEL studies, coherent scattering, diffraction imaging, time-resolved studies and the structure of strain and defects in materials. The journal has two parts, a rapid-publication Advances section and the traditional Foundations section. Articles for the Advances section are of particularly high value and impact. They receive expedited treatment and may be highlighted by an accompanying scientific commentary article and a press release. Further details are given in the November 2013 Editorial. The central themes of the journal are, on the one hand, experimental and theoretical studies of the properties and arrangements of atoms, ions and molecules in condensed matter, periodic, quasiperiodic or amorphous, ideal or real, and, on the other, the theoretical and experimental aspects of the various methods to determine these properties and arrangements.