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| VOLUME 109 (2019) | ISSUE 4 | PAGE 256 |
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DFT and Mössbauer spectroscopy study of FeTe0.5Se0.5 single crystal
A. G. Kiiamov+, D. A. Tayurskii+, F. G. Vagizov+, D. Croitori*, V. Tsurkan*×, H.-A. Krug von Nidda×, L. R. Tagirov+°∇
+Institute of Physics, Kazan Federal University, 420008 Kazan, Russia *Institute of Applied Physics, MD-2028 Chisinau, R. Moldova ×Experimental Physics V, Center for Electronic Correlations and Magnetism, University of Augsburg, 86135 Augsburg, Germany °Zavoisky Physical-Technical Institute, Federal Research Center Kazan Scientific Center Russian Academy of Sciences, 420029 Kazan, Russia ∇Institute of Applied Research, Tatarstan Academy of Sciences, 420111 Kazan, Russia
Abstract
The iron based superconductor FeSe0.5Te0.5 was studied applying Mössbauer spectroscopy and ab initio density functional theory calculations of hyperfine parameters of iron nuclei. It was shown that the presence of interstitial iron atoms leads to dividing of iron atoms in the compound into three groups with different hyperfine parameters. The experimental room-temperature Mössbauer spectrum was well described within a three-group model, based on the results of ab initio calculations. The low-temperature Mössbauer spectrum was described by a set of magnetic sextets, characterized by a distribution of hyperfine fields on 57Fe nuclei. The latter is compatible with an incommensurate spin-density waves phase, which coexists with superconductivity as it was observed also in other iron-based superconductors. |