КФУ. Карточка публикации. 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

Форма представления

Статьи в зарубежных журналах и сборниках

Год публикации

2020

Язык

английский

Авторы, сотрудники КФУ

Киямов Айрат Газинурович, автор

Тагиров Ленар Рафгатович, автор

Таюрский Дмитрий Альбертович, автор

Библиографическое описание на языке оригинала

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.

Аннотация

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.

Ключевые слова

ядерное неупругое рассеяние; фононная плотность состояний; ab initio теория ДПФ; Коэффициент коррекции частоты фононов DFT

Название журнала

Applied Sciences (Switzerland)

URL

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

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https://repository.kpfu.ru/?p_id=240252

Полная запись метаданных

Поле DC	Значение	Язык
dc.contributor.author	Киямов Айрат Газинурович	ru_RU
dc.contributor.author	Тагиров Ленар Рафгатович	ru_RU
dc.contributor.author	Таюрский Дмитрий Альбертович	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/?p_id=240252	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	Статьи в зарубежных журналах и сборниках	ru_RU