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Effect of polaron formation on electronic, charge and magnetic properties of Nb12O29
Belarusian State Univ Informat & Radioelect, P Browki 6, Minsk 220013, BELARUS.;Natl Res Nucl Univ MEPhI, Moscow Engn Phys Inst, Kashirskoe Shosse 31, Moscow 115409, Russia..
Belarusian State Univ Informat & Radioelect, P Browki 6, Minsk 220013, BELARUS..
Belarusian State Univ Informat & Radioelect, P Browki 6, Minsk 220013, BELARUS.;Natl Res Nucl Univ MEPhI, Moscow Engn Phys Inst, Kashirskoe Shosse 31, Moscow 115409, Russia..
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Multiscale Materials Modelling.ORCID iD: 0000-0001-6417-5844
2020 (English)In: Journal of Alloys and Compounds, ISSN 0925-8388, E-ISSN 1873-4669, Vol. 821, article id 153527Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
ELSEVIER SCIENCE SA , 2020. Vol. 821, article id 153527
Keywords [en]
Substoichiometric niobium oxides, Polaron, Charge and magnetic ordering
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-269439DOI: 10.1016/j.jallcom.2019.153527ISI: 000512369200045Scopus ID: 2-s2.0-85076977021OAI: oai:DiVA.org:kth-269439DiVA, id: diva2:1414813
Note

QC 20200316

Available from: 2020-03-16 Created: 2020-03-16 Last updated: 2022-06-26Bibliographically approved

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