Електронна структура та магнiтнi властивостi сполук FeTe, BiFeo3, SrFe12O19 i SrCoTiFe10O19
The electronic energy structures and magnetic properties of iron-based compounds with group VI elements (FeTe, BiFeO3, SrFe12O19 and SrCoTiFe10O19) are studied using the density functional theory (DFT) methods. Manifestations of different types of chemical bonds in magnetism of these compounds are s...
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| Дата: | 2019 |
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| Мова: | English |
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Publishing house "Academperiodika"
2019
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| Назва журналу: | Ukrainian Journal of Physics |
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ujp2-article-20190762019-04-17T14:59:46Z Electronic Structure and Magnetic Properties of FeTe, BiFeo3, SrFe12O19 and SrCoTiFe10O19 Compounds Електронна структура та магнiтнi властивостi сполук FeTe, BiFeo3, SrFe12O19 i SrCoTiFe10O19 Lyogenkaya, A. A. Grechnev, G. E. Kotlyar, O. V. Panfilov, A. S. Gnezdilov, V. P. electronic structure magnetic properties FeTe BiFeO3 SrFe12O19 - The electronic energy structures and magnetic properties of iron-based compounds with group VI elements (FeTe, BiFeO3, SrFe12O19 and SrCoTiFe10O19) are studied using the density functional theory (DFT) methods. Manifestations of different types of chemical bonds in magnetism of these compounds are studied theoretically. Calculations of electronic structures of these systems are performed, by using the generalized gradient approximation (GGA) for the description of the exchange and correlation effects within DFT. For SrFe12O19 and SrCoTiFe10O19 hexaferrites, the GGA+U method is also employed to deal with strongly correlated 3d-electrons. The calculations have revealed distinctive features of the electronic structure of the investigated iron-based compounds with strongly correlated 3d-electrons, which can be responsible for their peculiar structural and magnetic properties. Електроннi енергетичнi структури та магнiтнi властивостi сполук залiза з елементами VI групи (FeTe, BiFeO3, SrFe12O19 та SrCoTiFe10O19) були дослiдженi з використанням методiв теорiї функцiонала густини (DFT). Теоретично вивченi прояви рiзних типiв хiмiчного зв’язку в магнетизмi цих сполук. Розрахунки електронних структур цих систем були проведенi з використанням наближення узагальненого градiєнта (GGA) для описання обмiнно-кореляцiйних ефектiв в рамках DFT. Для гексаферитiв SrFe12O19 i SrCoTiFe10O19 також використовувався метод GGA+U з метою урахування сильних кореляцiй 3d-електронiв. Розрахунки дозволили виявити особливостi електронної структури сполук на основi залiза з сильно корельованими 3d-електронами, якi вiдповiдають за структурнi та магнiтнi властивостi цих систем. Publishing house "Academperiodika" 2019-01-06 Article Article Peer-reviewed Рецензована стаття application/pdf https://ujp.bitp.kiev.ua/index.php/ujp/article/view/2019076 10.15407/ujpe61.06.0523 Ukrainian Journal of Physics; Vol. 61 No. 6 (2016); 523 Український фізичний журнал; Том 61 № 6 (2016); 523 2071-0194 2071-0186 10.15407/ujpe61.06 en https://ujp.bitp.kiev.ua/index.php/ujp/article/view/2019076/967 Copyright (c) 2019 Bogolyubov Institute for Theoretical Physics, National Academy of Sciences of Ukraine |
| institution |
Ukrainian Journal of Physics |
| baseUrl_str |
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| datestamp_date |
2019-04-17T14:59:46Z |
| collection |
OJS |
| language |
English |
| topic_facet |
electronic structure magnetic properties FeTe BiFeO3 SrFe12O19 - |
| format |
Article |
| author |
Lyogenkaya, A. A. Grechnev, G. E. Kotlyar, O. V. Panfilov, A. S. Gnezdilov, V. P. |
| spellingShingle |
Lyogenkaya, A. A. Grechnev, G. E. Kotlyar, O. V. Panfilov, A. S. Gnezdilov, V. P. Електронна структура та магнiтнi властивостi сполук FeTe, BiFeo3, SrFe12O19 i SrCoTiFe10O19 |
| author_facet |
Lyogenkaya, A. A. Grechnev, G. E. Kotlyar, O. V. Panfilov, A. S. Gnezdilov, V. P. |
| author_sort |
Lyogenkaya, A. A. |
| title |
Електронна структура та магнiтнi властивостi сполук FeTe, BiFeo3, SrFe12O19 i SrCoTiFe10O19 |
| title_short |
Електронна структура та магнiтнi властивостi сполук FeTe, BiFeo3, SrFe12O19 i SrCoTiFe10O19 |
| title_full |
Електронна структура та магнiтнi властивостi сполук FeTe, BiFeo3, SrFe12O19 i SrCoTiFe10O19 |
| title_fullStr |
Електронна структура та магнiтнi властивостi сполук FeTe, BiFeo3, SrFe12O19 i SrCoTiFe10O19 |
| title_full_unstemmed |
Електронна структура та магнiтнi властивостi сполук FeTe, BiFeo3, SrFe12O19 i SrCoTiFe10O19 |
| title_sort |
електронна структура та магнiтнi властивостi сполук fete, bifeo3, srfe12o19 i srcotife10o19 |
| title_alt |
Electronic Structure and Magnetic Properties of FeTe, BiFeo3, SrFe12O19 and SrCoTiFe10O19 Compounds |
| description |
The electronic energy structures and magnetic properties of iron-based compounds with group VI elements (FeTe, BiFeO3, SrFe12O19 and SrCoTiFe10O19) are studied using the density functional theory (DFT) methods. Manifestations of different types of chemical bonds in magnetism of these compounds are studied theoretically. Calculations of electronic structures of these systems are performed, by using the generalized gradient approximation (GGA) for the description of the exchange and correlation effects within DFT. For SrFe12O19 and SrCoTiFe10O19 hexaferrites, the GGA+U method is also employed to deal with strongly correlated 3d-electrons. The calculations have revealed distinctive features of the electronic structure of the investigated iron-based compounds with strongly correlated 3d-electrons, which can be responsible for their peculiar structural and magnetic properties. |
| publisher |
Publishing house "Academperiodika" |
| publishDate |
2019 |
| url |
https://ujp.bitp.kiev.ua/index.php/ujp/article/view/2019076 |
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2025-10-02T01:15:46Z |
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2025-10-02T01:15:46Z |
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