Two-metal-edge extended X-ray absorption fine structure analysis of oxygen octahedral rotation in SrTiO<sub>3</sub> using the reverse Monte Carlo method
A three-dimensional analysis method for X-ray absorption spectra, combining two-metal-edge extended X-ray absorption fine structure (EXAFS) analysis with reverse Monte Carlo simulations, was applied to study the cubic-to-tetragonal phase transition in SrTiO<sub>3</sub> as a dielectric standard. This method allows for the evaluation of both the static distribution and the dynamic motion of atoms, including oxygen. The optimized clusters reveal that the TiO<sub>6</sub> octahedron can rotate up to 2.7° below the phase transition temperature, driven by reduced A-site Sr dynamics. Within the framework of conventional EXAFS analysis, the high-precision determination of atomic positions using the two-metal-edge analysis for ternary materials enhances the detection of light elements, and the method is applicable to bimetallic oxides and nitrides.
Authors
- N. Nakajima (ORCID: https://orcid.org/0000-0003-2292-2279)
- Dongxiao Fan (ORCID: https://orcid.org/0000-0002-4514-9269)
- Kazunori Kamijo
- Andris Anspoks (ORCID: https://orcid.org/0000-0002-7174-175X)
Institutions
- Hiroshima University (JP)
- High Energy Accelerator Research Organization (JP)
- University of Latvia (LV)
Publication Details
- Journal
- Journal of Synchrotron Radiation
- Published
- 2025-06-18
- DOI
- https://doi.org/10.1107/s1600577525004515
- Citations
- 3
- Primary Topic
- X-ray Diffraction in Crystallography
- Type
- article
- Field-Weighted Citation Impact
- 1.55
Funders
- European Commission
- Latvijas Universitate
- Horizon 2020 Framework Programme
- Japan Society for the Promotion of Science