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  • About
  • The Global ETD Search service is a free service for researchers to find electronic theses and dissertations. This service is provided by the Networked Digital Library of Theses and Dissertations.
    Our metadata is collected from universities around the world. If you manage a university/consortium/country archive and want to be added, details can be found on the NDLTD website.
1

Enhanced Capabilities for Investigating Local Structure and Magnetism: Three Dimensional Magnetic Pair Distribution Function and Symmetry Mode Analysis

Hamilton, Parker 21 August 2023 (has links) (PDF)
The local structure, atomic and magnetic structure correlated over a small length scale, of a material has a strong impact on material properties. Pair distribution function (PDF) analysis is a strong tool to investigate local structure and magnetism of this nature. This work outlines extensions to current one dimensional magnetic pair distribution functions (1D-mPDF) and the fitting of structures with symmetry breaking local atomic distortions. 1DmPDF analysis has been used to study local magnetic structure, but requires a rotational averaging of the correlations so directional information is lost, as in powder diffraction experiments. Three dimensional difference magnetic pair distribution function (3D-∆mPDF) analysis does not require this rotational averaging and preserves directional information. This is a useful tool in analyzing experimental data like single crystal neutron diffraction and studying locally anisoptropic magnetic structures. Here we present a technique and software tools to calculate the 3D-∆mPDF pattern of a given structure and give a brief analysis of the local magnetic structure of MnTe. Another problem in PDF analysis is the modeling of structures with symmetry breaking local atomic distortions. Symmetry-adapted distortion modes have been used for structural refinement in Rietveld refinement for at least 10 years; more more recently, this has also been applied to PDF data. We present here a detailed discussion of the use of symmetry-adapted modes for structural refinement using PDF data. We also outline new open-sourced software tools to apply this technique and show two analyses using symmetry-adapted structural modes.

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