DFT and Mössbauer Spectroscopy Study of a FeTe0.5Se0.5 Single Crystal
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KIIAMOV, A., TAYURSKII, Dmitrii, VAGIZOV, F., CROITORI, Dorina, TSURKAN, Vladimir, KRUG VON NIDDA, Hans Albrecht, TAGIROV, Lenar. DFT and Mössbauer Spectroscopy Study of a FeTe0.5Se0.5 Single Crystal. In: JETP Letters, 2019, nr. 4(109), pp. 266-269. ISSN 0021-3640. DOI: https://doi.org/10.1134/S0021364019040027
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JETP Letters
Numărul 4(109) / 2019 / ISSN 0021-3640

DFT and Mössbauer Spectroscopy Study of a FeTe0.5Se0.5 Single Crystal

DOI:https://doi.org/10.1134/S0021364019040027

Pag. 266-269

Kiiamov A.1, Tayurskii Dmitrii1, Vagizov F.1, Croitori Dorina2, Tsurkan Vladimir23, Krug Von Nidda Hans Albrecht3, Tagirov Lenar1
 
1 Kazan Federal University,
2 Institute of Applied Physics,
3 University of Augsburg
 
 
Disponibil în IBN: 23 octombrie 2019


Rezumat

The iron based superconductor FeSe0.5Te0.5 has been studied applying Mössbauer spectroscopy and ab initio density functional theory calculations of hyperfine parameters of iron nuclei. It has been 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 has been well described within a three-group model, based on the results of ab initio calculations. The low-temperature Mössbauer spectrum has been 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 wave phase, which coexists with superconductivity as it was observed also in other iron-based superconductors.  

Cuvinte-cheie
Superconductors (materials), superconductivity, Iron-based superconductor