Topological Order and Hyperorder in Oxide Glasses and Liquids

Kohara, Shinji

doi:10.1007/978-981-99-5235-9_2

Cited by 1 publication

(1 citation statement)

References 23 publications

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“…As EPDFs are derived from the whole scattering intensity, including broad features underneath the Bragg peaks [26], similar to atomic PDFs [34], EPDFs can reveal the local structure of the electron density in materials without assuming crystal structures (Table S1). Hence, EPDF analysis can be applied to the study of crystals, non-crystalline materials [35][36][37][38], and nanomaterials [39][40][41].…”

Section: Introductionmentioning

confidence: 99%

X-ray Electronic Pair Distribution Functions for Validating Experimental and Theoretical Electronic Densities of Materials

Sonobe,

Tominaka,

Machida

2024

Preprint

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The states and properties of materials are governed by the constituent atomic structures defined by the positions of nuclei and electrons. Although quantum chemical simulations and other measurements, such as synchrotron X-ray scattering, are used to elucidate the atomic structures of materials under development, experimental data are required for verification and adjustment. Scattering measurements, based on empirical models focused on nucleus positions, are at the core of experimental analyses. However, structure determination way sensitive to the electron shape is limited and not applicable to materials in any state of matter. In this study, electronic pair distribution functions were derived from X-ray scattering data and were used to validate the electron positions in covalent materials on a sub-angstrom scale. This approach is expanded from atomic pair distribution functions analysing wide materials including crystalline and non-crystalline materials, and enables direct comparison of experimental and theoretical electronic structures to validate material's structures beyond atomic configurations.

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