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Journal of Synchrotron Radiation
Article . 2025 . Peer-reviewed
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Journal of Synchrotron Radiation
Article . 2025
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Two-metal-edge extended X-ray absorption fine structure analysis of oxygen octahedral rotation in SrTiO3 using the reverse Monte Carlo method

Authors: Kai Kamijo; Nobuo Nakajima; Dongxiao Fan; Andris Anspoks;

Two-metal-edge extended X-ray absorption fine structure analysis of oxygen octahedral rotation in SrTiO3 using the reverse Monte Carlo method

Abstract

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 SrTiO3 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 TiO6 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.

Keywords

reverse monte carlo, srtio3, Crystallography, QD901-999, two-metal-edge exafs, Nuclear and particle physics. Atomic energy. Radioactivity, QC770-798, cubic-to-tetragonal phase transitions, Research Papers

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
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