KFU. Card publication. Ab initio Modeling of Phonons in the Family of Quasi-One-Dimensional Antiferromagnets AFeX2. In Phonons - Recent Advances, New Perspectives and Applications

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AB INITIO MODELING OF PHONONS IN THE FAMILY OF QUASI-ONE-DIMENSIONAL ANTIFERROMAGNETS AFEX2. IN PHONONS - RECENT ADVANCES, NEW PERSPECTIVES AND APPLICATIONS

Form of presentation

International monographs

Year of publication

2024

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Authors, employees of KFU

Kiyamov Ayrat Gazinurovich, author

Kuznecov Maksim Dmitrievich, author

Tagirov Lenar Rafgatovich, author

Tayurskiy Dmitriy Albertovich, author

Other authors

Tsurkan Vladimir , author

Authors, students KFU

Kuznecov Maksim Dmitrievich, author

Bibliographic description in the original language

Kiiamov, A., Kuznetsov, M., Tsurkan, V., Croitori, D., Krug von Nidda, H.-A., Seidov, Z., Mayr, F., Hemmida, M., Widmann, S., Günther, A., Loidl, A., A. Tayurskii, D., & R. Tagirov, L. (2024). Ab initio Modeling of Phonons in the Family of Quasi-One-Dimensional Antiferromagnets AFeX2. In Phonons - Recent Advances, New Perspectives and Applications. IntechOpen. https://doi.org/10.5772/intechopen.1005478

Annotation

A review of the recent development in ab initio calculations of the vibrational properties of quasi-one-dimensional (1D) antiferromagnets with AFeX2 structure is presented. Density functional theory (DFT + U) was applied to calculate the phonon modes specific to each element in the structure and the corresponding partial density of states (PDOS). The calculations revealed a strongly non-Debye phonon DOS. Using these results, the nuclear inelastic scattering spectra, temperature dependence of the Lamb-Mössbauer factor, infrared (IR) absorption strength, and phonon-specific heat were derived by direct summation over the phonon modes. The calculations demonstrate good agreement with the experiments and pave the way for understanding the anomalous magnetic properties of AFeX2 quasi-one-dimensional antiferromagnets at a quantitative level.

Keywords

quasi-one-dimensional antiferromagnet, ab initio calculation of phonons, element-specific phonon density of states, phonon-specific heat, nuclear inelastic scattering spectroscopy, Mössbauer spectroscopy, magnetic susceptibility

URL

https://www.intechopen.com/online-first/1186114

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

https://repository.kpfu.ru/eng/?p_id=302539&p_lang=2

Resource files

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F_KiiamovA_IntechOpen_Chapter_32p_2024.pdf	11,21	pdf	show / download

Full metadata record

Field DC	Value	Language
dc.contributor.author	Kiyamov Ayrat Gazinurovich	ru_RU
dc.contributor.author	Kuznecov Maksim Dmitrievich	ru_RU
dc.contributor.author	Tagirov Lenar Rafgatovich	ru_RU
dc.contributor.author	Tayurskiy Dmitriy Albertovich	ru_RU
dc.contributor.author	Tsurkan Vladimir	ru_RU
dc.contributor.author	Kuznecov Maksim Dmitrievich	ru_RU
dc.contributor.author	Kuznecov Maksim Dmitrievich	ru_RU
dc.date.accessioned	2024-01-01T00:00:00Z	ru_RU
dc.date.available	2024-01-01T00:00:00Z	ru_RU
dc.date.issued	2024	ru_RU
dc.identifier.citation	Kiiamov, A., Kuznetsov, M., Tsurkan, V., Croitori, D., Krug von Nidda, H.-A., Seidov, Z., Mayr, F., Hemmida, M., Widmann, S., Günther, A., Loidl, A., A. Tayurskii, D., & R. Tagirov, L. (2024). Ab initio Modeling of Phonons in the Family of Quasi-One-Dimensional Antiferromagnets AFeX2. In Phonons - Recent Advances, New Perspectives and Applications. IntechOpen. https://doi.org/10.5772/intechopen.1005478	ru_RU
dc.identifier.uri	https://repository.kpfu.ru/eng/?p_id=302539&p_lang=2	ru_RU
dc.description.abstract	A review of the recent development in ab initio calculations of the vibrational properties of quasi-one-dimensional (1D) antiferromagnets with AFeX2 structure is presented. Density functional theory (DFT + U) was applied to calculate the phonon modes specific to each element in the structure and the corresponding partial density of states (PDOS). The calculations revealed a strongly non-Debye phonon DOS. Using these results, the nuclear inelastic scattering spectra, temperature dependence of the Lamb-Mössbauer factor, infrared (IR) absorption strength, and phonon-specific heat were derived by direct summation over the phonon modes. The calculations demonstrate good agreement with the experiments and pave the way for understanding the anomalous magnetic properties of AFeX2 quasi-one-dimensional antiferromagnets at a quantitative level.	ru_RU
dc.language.iso	ru	ru_RU
dc.subject	quasi-one-dimensional antiferromagnet	ru_RU
dc.subject	ab initio calculation of phonons	ru_RU
dc.subject	element-specific phonon density of states	ru_RU
dc.subject	phonon-specific heat	ru_RU
dc.subject	nuclear inelastic scattering spectroscopy	ru_RU
dc.subject	Mössbauer spectroscopy	ru_RU
dc.subject	magnetic susceptibility	ru_RU
dc.title	Ab initio Modeling of Phonons in the Family of Quasi-One-Dimensional Antiferromagnets AFeX2. In Phonons - Recent Advances, New Perspectives and Applications	ru_RU
dc.type	International monographs	ru_RU