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Title: Effect of polaron formation on electronic, charge and magnetic properties of Nb12O29
Authors: Migas, D. B.
Filonov, A. B.
Borisenko, V. E.
Skorodumova, N. V.
Keywords: публикации ученых;substoichiometric niobium oxides;Polaron;charge and magnetic ordering
Issue Date: 2020
Publisher: Elsevier
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.
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.
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