Data from: Insights into chemical and structural order at planar defects in Pb2(MgW)O6 using multislice electron ptychography
Data files
Apr 11, 2025 version files 5.15 GB
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Experiment.tar.gz
5.15 GB
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README.md
2.03 KB
Abstract
Switchable order parameters in ferroic materials are essential for functional electronic devices, yet disruptions of the ordering can take the form of planar boundaries or defects that exhibit distinct properties from the bulk, such as electrical (polar) or magnetic (spin) response. Characterizing the structure of these boundaries is challenging due to their confined size and three-dimensional nature. Here, a chemical anti-phase boundary in the highly ordered double perovskite Pb2MgWO6 is investigated using multislice electron ptychography. The boundary is revealed to be inclined along the electron beam direction with a finite width of chemical intermixing. Additionally, regions at and near the boundary exhibit antiferroelectric-like displacements, contrasting with the predominantly paraelectric matrix. Spatial statistics and density functional theory calculations further indicate that despite their higher energy, chemical anti-phase boundaries form due to kinetic constraints during growth, with extended antiferroelectric-like distortions induced by the chemically frustrated environment in the proximity of the boundary. The three-dimensional imaging provides critical insights into the interplay between local chemistry and the polar environment, elucidating the role of anti-phase boundaries and their associated confined structural distortions and offering new opportunities for engineering ferroic thin films.
https://doi.org/10.5061/dryad.hmgqnk9tt
Description of the data and file structure
Four-dimensional scanning transmission electron microscopy dataset and metadata collected with EMPAD (.raw, .xml). The .raw
file contains a 4D-STEM dataset that can be viewed using tools such as the 4D-STEM Explorer app for macOS, empad2 package, Fiji plugins, or custom Python scripts. The .xml
file contains metadata for the collection of the .raw
file and can be accessed with text edit tools.
Multislice electron ptychography reconstruction outputs, including the probe, object, and engine parameters are included in the .mat
file following the stand output format of fold_slice.
Files and variables
File: Experiment.tar.gz
Description: The .tar.gz archive contains the experiment 4D-STEM acquisition (.raw) and metadata file (.xml) and the corresponding final reconstructed object, probes, and other outputs (.mat) used in the analysis in the manuscript.
Code/software
Multislice electron ptychography is performed with a fork (https://github.com/LeBeauGroup/fold_slice) of the foldslice package (https://github.com/yijiang1/fold_slice) that is built upon the Matlab code developed by the Science IT and the coherent X-ray scattering (CXS) groups at Paul Scherrer Institut, Switzerland: https://www.psi.ch/en/sls/csaxs/software.
All data included in this dataset is either original or sourced from materials that are compatible with the CC0 license. No copyrighted or restricted third-party content is included.
Four-dimensional scanning transmission electron microscopy datasets are collected with EMPAD (.raw, .xml). Mutlislice electron ptychography reconstructions (.mat) are performed with the foldslice package (https://github.com/yijiang1/fold_slice)(opens in new window) that is built upon the Matlab code developed by the Science IT and the coherent X-ray scattering (CXS) groups at Paul Scherrer Institut, Switzerland: https://www.psi.ch/en/sls/csaxs/software(opens in new window).