Technische Universität Bergakademie Freiberg

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Browsing Technische Universität Bergakademie Freiberg by Subject "3::32::307::307-02"

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  • ItemOpen Access
    Controlling structural instability in the Cu$_{12-x}$Ni$_x$Sb$_4$S$_{13}$ ($x$\,=\,0, 0.05, 0.2, 0.5) tetrahedrites
    (Technische Universität Bergakademie Freiberg, 2026-01-08) Bolielyi, Oleksandr; Dobrozhan, Oleksandr; Levytskyi, Volodymyr; Tsirlin, Alexander A.; Pshenychnyi, Roman; Leithe-Jasper, Andreas; Gumeniuk, Roman
    Cu$_{12-x}$Ni$_x$Sb$_4$S$_{13}$ ($x\,=\,0, 0.05, 0.2, 0.5$) tetrahedrites were synthesized by the polyol method. Measurements of magnetic susceptibility, specific heat capacity as well as electrical and thermal transport properties indicated a structural phase transition (SPT) of 1$^{\mathrm{st}}$ order at $T_k\,=\,75-85$\,K, which is accompanied by strong changes in electronic density of states (EDOS) and entropy for $x\,=\,0, 0.05, 0.2$ whereas only weak changes were observed at $x\,=\,0.5$. However, further temperature dependent synchrotron high-resolution powder X-ray diffraction (HR PXRD) studies indicated compounds with Ni-content $x\,=\,0$ and 0.5 to remain body-centered cubic [space group (SG) $I\bar{4}3m$, $a\,\approx\,10.4(1)$\,\AA] down to 10\,K, whereas crystal structures of $x\,=\,0, 0.05$ and 0.2 became tetragonal, (SG $P\bar{4}c2$, $a_\mathrm{tetr}\,\approx\,a_\mathrm{cub}\sqrt{2}$, $c_\mathrm{tetr}\,\approx\,a_\mathrm{cub}$) below $T_k$. Comparing changes of EDOS at the Fermi level [$\Delta N^{(E_\mathrm{F})}$] deduced from magnetic and thermodynamic data with those calculated from density functional theory (DFT) assuming the validity of the rigid-band approximation, we found $\Delta N^{(E_\mathrm{F})}_\mathrm{theor}\,\approx\,0$ when compared with cubic and tetragonal arragements for Cu$_{11.5x}$Ni$_{0.5}$Sb$_4$S$_{13}$, which indicate the latter to be unstable. This study shows that SPT in tetrahedites is facilitated by the presence of minor amount of a dopant.
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    GRK 2802: Dislocation-induced local symmetry reduction in single-crystal KNbO3 observed by Raman spectroscopy
    (Technische Universität Bergakademie Freiberg, 2026-01-12) Drechsler, Felix; Himcinschi, Cameliu; Preuß, Oliver; Fang, Xufei; Kortus, Jens
    In recent years, dislocation-tuned functionalized ceramics have become one of the focal points of modern materials research due to their outstanding properties. These range from improved electrical conductivity and ferroelectric properties to dislocation-enhanced toughening and superconductivity, caused by local strain fields. The aim of this work is to investigate the dislocation-induced structural changes in single-crystal KNbO3 by micro-Raman spectroscopy. Dislocation-rich regions with tailored densities have been generated using the Brinell indenter scratching method. The influence of the dislocations on the single-crystal structure can be observed in the Raman spectra. The activation of additional Raman modes is observed, which does not occur in regions of low dislocation density. This observation is confirmed by DFT calculations of vibrational modes and is attributed to a reduction in the crystal symmetry due to increased defect densities in plastically deformed KNbO3. In addition, an increase in compressive stress at higher dislocation densities can be demonstrated by a blueshift in Raman mode positions.