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Symmetry-adapted distortion modes provide a natural way of describing distorted structures derived from higher-symmetry parent phases. Structural refinements using symmetry-mode amplitudes as fit variables have been used for at least ten years in Rietveld refinements of the average crystal structure from diffraction data; more recently, this approach has also been used for investigations of the local structure using real-space pair distribution function (PDF) data. Here, the value of performing symmetry-mode fits to PDF data is further demonstrated through the successful application of this method to two topical materials: TiSe 2 , where a subtle but long-range structural distortion driven by the formation of a charge-density wave is detected, and MnTe, where a large but highly localized structural distortion is characterized in terms of symmetry-lowering displacements of the Te atoms. The analysis is performed using fully open-source code within the DiffPy framework via two packages developed for this work: isopydistort , which provides a scriptable interface to the ISODISTORT web application for group theoretical calculations, and isopytools , which converts the ISODISTORT output into a DiffPy -compatible format for subsequent fitting and analysis. These developments expand the potential impact of symmetry-adapted PDF analysis by enabling high-throughput analysis and removing the need for any commercial software.more » « less
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Baral, Raju; Christensen, Jacob A.; Hamilton, Parker K.; Ye, Feng; Chesnel, Karine; Sparks, Taylor D.; Ward, Rosa; Yan, Jiaqiang; McGuire, Michael A.; Manley, Michael E.; et al (, Matter)
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Dun, Zhiling; Daum, Marcus; Baral, Raju; Fischer, Henry E.; Cao, Huibo; Liu, Yaohua; Stone, Matthew B.; Rodriguez-Rivera, Jose A.; Choi, Eun Sang; Huang, Qing; et al (, Physical Review B)null (Ed.)