DC Field | Value | Language |
dc.contributor.author | Migas, D. B. | - |
dc.contributor.author | Filonov, A. B. | - |
dc.contributor.author | Borisenko, V. E. | - |
dc.contributor.author | Skorodumova, N. V. | - |
dc.date.accessioned | 2020-12-29T11:42:11Z | - |
dc.date.available | 2020-12-29T11:42:11Z | - |
dc.date.issued | 2020 | - |
dc.identifier.citation | 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. | ru_RU |
dc.identifier.uri | https://libeldoc.bsuir.by/handle/123456789/42231 | - |
dc.description.abstract | 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. | ru_RU |
dc.language.iso | en | ru_RU |
dc.publisher | Elsevier | ru_RU |
dc.subject | публикации ученых | ru_RU |
dc.subject | substoichiometric niobium oxides | ru_RU |
dc.subject | Polaron | ru_RU |
dc.subject | charge and magnetic ordering | ru_RU |
dc.title | Effect of polaron formation on electronic, charge and magnetic properties of Nb12O29 | ru_RU |
dc.type | Статья | ru_RU |
Appears in Collections: | Публикации в зарубежных изданиях
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