Oxygen octahedra picker: A software tool to extract quantitative information from STEM images

Area of Science:

• Materials Science
• Solid-State Physics
• Crystallography

Background:

• Perovskite oxides exhibit strong correlations between oxygen octahedral distortions and material functionality.
• Atomistic understanding of these distortions is crucial for engineering material properties.
• Accurate measurement of atomic column positions is essential for this understanding.

Purpose of the Study:

• To develop a software tool for quantitative analysis of lattice and BO6 octahedral distortions from Scanning Transmission Electron Microscopy (STEM) images.
• To enable precise measurement of atomic column positions for materials scientists.

Main Methods:

• Implementation of center-of-mass and 2D Gaussian fitting methods to locate atom columns.
• Evaluation of measurement precision using simulated and experimental STEM images.
• Demonstration of the software tool's application on practical examples.

Main Results:

• The developed software tool accurately extracts quantitative information on lattice parameters and BO6 octahedral distortions.
• Precise atomic column positions can be determined from STEM images.
• The tool's efficacy is validated through practical applications.

Conclusions:

• The software provides a valuable method for atomistic analysis of perovskite oxide structures.
• This tool aids in understanding structure-property relationships in functional materials.
• It facilitates the rational design and engineering of perovskite-based materials.