Kai Kamijo, Nobuo Nakajima, Dongxiao Fan, Andris Anspoks
{"title":"用反蒙特卡罗方法分析SrTiO3中氧八面体旋转的双金属边扩展x射线吸收精细结构。","authors":"Kai Kamijo, Nobuo Nakajima, Dongxiao Fan, Andris Anspoks","doi":"10.1107/S1600577525004515","DOIUrl":null,"url":null,"abstract":"<p><p>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.</p>","PeriodicalId":48729,"journal":{"name":"Journal of Synchrotron Radiation","volume":" ","pages":"1010-1016"},"PeriodicalIF":2.5000,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12236237/pdf/","citationCount":"0","resultStr":"{\"title\":\"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.\",\"authors\":\"Kai Kamijo, Nobuo Nakajima, Dongxiao Fan, Andris Anspoks\",\"doi\":\"10.1107/S1600577525004515\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p><p>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.</p>\",\"PeriodicalId\":48729,\"journal\":{\"name\":\"Journal of Synchrotron Radiation\",\"volume\":\" \",\"pages\":\"1010-1016\"},\"PeriodicalIF\":2.5000,\"publicationDate\":\"2025-07-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12236237/pdf/\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Synchrotron Radiation\",\"FirstCategoryId\":\"101\",\"ListUrlMain\":\"https://doi.org/10.1107/S1600577525004515\",\"RegionNum\":3,\"RegionCategory\":\"物理与天体物理\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"2025/6/18 0:00:00\",\"PubModel\":\"Epub\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Synchrotron Radiation","FirstCategoryId":"101","ListUrlMain":"https://doi.org/10.1107/S1600577525004515","RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"2025/6/18 0:00:00","PubModel":"Epub","JCR":"","JCRName":"","Score":null,"Total":0}
Two-metal-edge extended X-ray absorption fine structure analysis of oxygen octahedral rotation in SrTiO3 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 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.
期刊介绍：
Synchrotron radiation research is rapidly expanding with many new sources of radiation being created globally. Synchrotron radiation plays a leading role in pure science and in emerging technologies. The Journal of Synchrotron Radiation provides comprehensive coverage of the entire field of synchrotron radiation and free-electron laser research including instrumentation, theory, computing and scientific applications in areas such as biology, nanoscience and materials science. Rapid publication ensures an up-to-date information resource for scientists and engineers in the field.
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