https://libeldoc.bsuir.by/handle/123456789/42231
Название: | Effect of polaron formation on electronic, charge and magnetic properties of Nb12O29 |
Авторы: | Migas, D. B. Filonov, A. B. Borisenko, V. E. Skorodumova, N. V. |
Ключевые слова: | публикации ученых;substoichiometric niobium oxides;Polaron;charge and magnetic ordering |
Дата публикации: | 2020 |
Издательство: | Elsevier |
Описание: | Effect of polaron formation on electronic, charge and magnetic properties of Nb12O29 / Migas D. B. [et al.] // Journal of Alloys and Compounds. – 2020. – Vol. 821, № 9. – P. 153527. – DOI: 10.1016/j.jallcom.2019.153527. |
Аннотация: | We present the ab initio study of different phases of Nb12O29, which has been done in the framework of density functional theory using the onsite Hubbard-U correction applied to the Nb-d states. We vary the U parameter in between 0 and 7 eV and suggest U = 3.7 – 5.0 eV to be most appropriate for the description of Nb12O29. We show that one cannot get any adequate description of this oxide using the crystallographic unit cell but at least 3 times larger supercell is needed increased along the shortest lattice parameter b to accommodate lattice distortions associated with polaron formation. Our results obtained for the enlarged cells show the possibility of simultaneous co-existence of localized states (polaron formation) and delocalized states providing metal-like properties of Nb12O29, in qualitative agreement with available experimental data. |
URI: | https://libeldoc.bsuir.by/handle/123456789/42231 |
Располагается в коллекциях: | Публикации в зарубежных изданиях |
Файл | Описание | Размер | Формат | |
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Migas_Effect.pdf | 62.39 kB | Adobe PDF | Открыть |
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