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Register a new userOn single crystal total scattering data reduction and correction protocols for analysis in direct space
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We explore data reduction and correction steps and processed data reproducibility in the emerging single crystal total scattering based technique of three-dimensional differential atomic pair distribution function (3D-$Delta$PDF) analysis. All steps from sample measurement to data-processing are outlined in detail using a CuIr$_2$S$_4$ example crystal studied in a setup equipped with a high-energy x-ray beam and a flat panel area detector. Computational overhead as it pertains to data-sampling and the associated data processing steps is also discussed. Various aspects of the final 3D-$Delta$PDF reproducibility are explicitly tested by varying data-processing order and included steps, and by carrying out a crystal-to-crystal data comparison. We identify situations in which the 3D-$Delta$PDF is robust, and caution against a few particular cases which can lead to inconsistent 3D-$Delta$PDFs. Although not all the approaches applied here-in will be valid across all systems, and a more in-depth analysis of some of the effects of the data processing steps may still needed, the methods collected here-in represent the start of a more systematic discussion about data processing and corrections in this field.
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This article introduces software called Phonon Explorer that implements a data mining workflow for large datasets of the neutron scattering function, S(Q, {omega}), measured on time-of-flight neutron spectrometers. This systematic approach takes advantage of all useful data contained in the dataset. It includes finding Brillouin zones where specific phonons have the highest scattering intensity, background subtraction, combining statistics in multiple Brillouin zones, and separating closely spaced phonon peaks. Using the software reduces the time needed to determine phonon dispersions, linewidths, and eigenvectors by more than an order of magnitude.
With the increased availability of high intensity time-of-flight neutron and synchrotron X-ray scattering sources that can access wide ranges of momentum transfer, the pair distribution function method has become a standard analysis technique for studying disorder of local coordination spheres and at intermediate atomic separations. In some cases, rational modeling of the total scattering data (Bragg and diffuse) becomes intractable with least-squares approaches and necessitates reverse Monte Carlo (RMC) simulations using large supercells. However, the extraction of meaningful information from the resulting atomistic ensembles is challenging, especially at intermediate length scales. We use representational analysis to describe displacements of atoms in RMC ensembles from an ideal crystallographic structure. Rewriting the displacements in terms of a local basis that is descriptive of the ideal crystallographic symmetry provides a robust approach to characterizing medium-range order (and disorder) and symmetry breaking in complex and disordered crystalline materials. This method enables the extraction of statistically relevant displacement modes (orientation, amplitude, and distribution) of the crystalline disorder and provides directly meaningful information in a symmetry-adapted basis set that is most descriptive of the crystal chemistry and physics.
We report on Raman experiments performed on a single crystal MoTe$_2$ sample. The system belongs to the wide family of Transition Metal Dichalcogenides which includes several of the most interesting two dimensional materials for both basic and applied physics. Measurements were performed in the standard basal plane configuration, by placing the $ab$ plane of the crystal perpendicular to the wave vector $k_i$ of the incident beam to explore the in plane vibrational modes, and in the edge plane configuration with $k_i$ perpendicular to the crystal $c$ axis, thus mainly exciting out-of-plane modes. For both configurations we performed a polarization-dependent Raman study and we were able to provide a complete assignment of the observed first- and second-order Raman peaks fully exploiting the polarization selection rules. Present findings are in complete agreement with previous first-order Raman data whereas a thorough analysis of the second-order Raman bands, either in basal- or edge-plane configurations, provides new information and a precise assignment of these spectral structures. In particular, we have observed Raman active modes of the $M$ point of the Brillouin zone previously predicted by ab-initio calculations and ascribed to either combination or overtone but never previously measured.
Here, we report successful single crystal growth of SnSb2Te4 using the self-flux method. Unidirectional crystal growth is confirmed through X Ray Diffraction (XRD) pattern taken on mechanically cleaved crystal flake while the rietveld refined Powder XRD (PXRD) pattern confirms the phase purity of the grown crystal. Scanning Electron Microscopy (SEM) image and Energy Dispersive X-Ray analysis (EDAX) confirm crystalline morphology and exact stoichiometry of constituent elements. Vibrational Modes observed in Raman spectra also confirm the formation of the SnSb2Te4 phase. DC resistivity measurements confirm the metallic character of the grown crystal. Magneto-transport measurements up to 5T show a nonsaturating low magneto-resistance percentage. V type cusp and Hikami Larkin Nagaoka (HLN) fitting at lower field confirms the Weak Anti-localization (WAL) effect in SnSb2Te4. Density Functional Theory (DFT) calculations were showing topological non-trivial electronic band structure. It is the first-ever report on MR study and WAL analysis of SnSb2Te4 single crystal.
We have studied the frustrated system YBaCo4O7 generally described as an alternating stacking of Kagome and triangular layers of magnetic ions on a trigonal lattice, by single crystal neutron diffraction experiments above the Neel ordering transition. Experimental data reveals pronounced magnetic diffuse scattering, which is successfully modeled by direct Monte-Carlo simulations. Long-range magnetic correlations are found along the c-axis, due to the presence of corner-sharing bipyramids, creating quasi one-dimensional order at finite temperature. In contrast, in the Kagome layers ab-plane, the spin-spin correlation function -displaying a short-range 120 degrees configuration- decays rapidly as typically found in spin-liquids. YBaCo4O7 experimentally realizes a new class of two-dimensional frustrated systems where the strong out-of-plane coupling does not lift the in-plane degeneracy, but instead act as an external field.
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