KFU. Card publication. 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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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

Form of presentation

Articles in international journals and collections

Year of publication

2020

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Authors, employees of KFU

Kiyamov Ayrat Gazinurovich, author

Tagirov Lenar Rafgatovich, author

Tayurskiy Dmitriy Albertovich, author

Bibliographic description in the original language

Kiiamov A, Tsurkan V, Croitori D, 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//Applied Sciences (Switzerland). - 2020. - Vol.10, Is.20. - P.1-8.

Annotation

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.

Keywords

�� ; �� ; ab initio �� ; �� DFT

The name of the journal

Applied Sciences (Switzerland)

URL

https://www.scopus.com/inward/record.uri?eid=2-s2.0-85092771726&doi=10.3390%2fapp10207212&partnerID=40&md5=50f5ecd7dbebd3a1b2324aee425dbc9d

Please use this ID to quote from or refer to the card

https://repository.kpfu.ru/eng/?p_id=240252&p_lang=2

Full metadata record

Field DC	Value	Language
dc.contributor.author	Kiyamov Ayrat Gazinurovich	ru_RU
dc.contributor.author	Tagirov Lenar Rafgatovich	ru_RU
dc.contributor.author	Tayurskiy Dmitriy Albertovich	ru_RU
dc.date.accessioned	2020-01-01T00:00:00Z	ru_RU
dc.date.available	2020-01-01T00:00:00Z	ru_RU
dc.date.issued	2020	ru_RU
dc.identifier.citation	Kiiamov A, Tsurkan V, Croitori D, 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//Applied Sciences (Switzerland). - 2020. - Vol.10, Is.20. - P.1-8.	ru_RU
dc.identifier.uri	https://repository.kpfu.ru/eng/?p_id=240252&p_lang=2	ru_RU
dc.description.abstract	Applied Sciences (Switzerland)	ru_RU
dc.description.abstract	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.	ru_RU
dc.language.iso	ru	ru_RU
dc.subject		ru_RU
dc.title	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	ru_RU
dc.type	Articles in international journals and collections	ru_RU