Application of nuclear inelastic scattering spectroscopy to the frequency scale calibration of ab initio calculated phonon density of states of quasi-one-dimensional ternary iron chalcogenide rbfese2
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KIIAMOV, A., TSURKAN, Vladimir, CROITORI, Dorina, KRUG VON NIDDA, Hans Albrecht, SEIDOV, Z., WILLE, Hans Christian, SERGUEEV, Ilya, LEUPOLD, Olaf, TAYURSKII, Dmitrii, TAGIROV, Lenar. Application of nuclear inelastic scattering spectroscopy to the frequency scale calibration of ab initio calculated phonon density of states of quasi-one-dimensional ternary iron chalcogenide rbfese2. In: Applied Sciences (Switzerland), 2020, vol. 10, pp. 1-8. ISSN 2076-3417. DOI: https://doi.org/10.3390/app10207212
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Applied Sciences (Switzerland)
Volumul 10 / 2020 / ISSN 2076-3417

Application of nuclear inelastic scattering spectroscopy to the frequency scale calibration of ab initio calculated phonon density of states of quasi-one-dimensional ternary iron chalcogenide rbfese2

DOI:https://doi.org/10.3390/app10207212

Pag. 1-8

Kiiamov A.1, Tsurkan Vladimir23, Croitori Dorina2, Krug Von Nidda Hans Albrecht3, Seidov Z.34, Wille Hans Christian5, Sergueev Ilya5, Leupold Olaf5, Tayurskii Dmitrii1, Tagirov Lenar16
 
1 Kazan Federal University,
2 Institute of Applied Physics,
3 University of Augsburg,
4 Institute of Physics, Azerbaijan National Academy of Sciences,
5 German Electron Synchrotron DESY, Hamburg,
6 Kazan Scientific Center, RAS
 
 
Disponibil în IBN: 6 noiembrie 2020


Rezumat

This study aims to examine the applicability of nuclear inelastic scattering (NIS) and conventional Mössbauer spectroscopy for calibration of the frequency scale of ab initio calculated phonon density of states (PDOS) of iron ternary chalcogenides. NIS measurements are carried out on the quasi-one-dimensional ternary chalcogenide RbFeSe2 to obtain the partial PDOS of the iron atoms in the compound. We compare the experimental PDOS with our previous results on vibrational properties of RbFeSe2 obtained with density functional theory (DFT) ab initio calculations, conventional Mössbauer, and infra-red spectroscopies. The experimental PDOS measured by NIS is collated with the ab initio calculated one. The frequency correction factor for the ab initio results is determined as 1.077, in good agreement with value of 1.08 obtained previously from the temperature dependence of the Lamb–Mössbauer factor of the iron atoms in RbFeSe2 . We conclude that nuclear inelastic scattering and temperature dependence of the Lamb–Mössbauer factor in conventional Mössbauer spectroscopy can be equally applied for evaluation of the frequency correction factor for ab initio calculated phonon density of iron of ternary chalcogenides.

Cuvinte-cheie
Ab initio DFT theory, DFT phonon frequency correction factor, Nuclear inelastic scattering, Phonon density of states