Classification of perovskite structural types with dynamical octahedral tilting

Classification of perovskite structural types with dynamical octahedral tilting

Perovskites ABX3 with delocalized positions of the X atoms represent a distinct class of dynamically distorted structures with peculiar structural relations and physical properties. The delocalization originates from atoms crossing shallow barriers of the potential energy surface. Quantum mechanical...

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Bibliographic Details
Main Authors: Donat J. Adams, Sergey V. Churakov
Format: Article
Language:English
Published: International Union of Crystallography 2023-05-01
Series:IUCrJ
Subjects:
perovskites
symmetry mode analysis
structure prediction
hybrid materials
decoupled anharmonic mode approximation
dynamical simulations
octahedral tilting
dynamic disorder
Online Access:http://scripts.iucr.org/cgi-bin/paper?S2052252523002208

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http://scripts.iucr.org/cgi-bin/paper?S2052252523002208

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