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Issue 3, 2015
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Unexpected origin of magnetism in monoclinic Nb12O29 from first-principles calculations

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Abstract

Nb12O29 is a 4d transition metal oxide that occurs in two forms with different symmetries, monoclinic (m) and orthorhombic (o). The monoclinic form has unusual magnetic properties; below a temperature of 12 K, it exhibits both metallic conductivity and antiferromagnetic ordering. Here, first-principles density-functional theory calculations are used to study the structure, relative stability and electronic properties of Nb12O29. The optimized crystal structures are in good agreement with experimental observations and total energy calculations show similar stability of the two phases, while a magnetic electronic state is slightly favoured for m-Nb12O29. The unusual magnetism of the monoclinic phase originates from a Stoner instability that can be attributed to the Nb atoms with valence states close to Nb5+, i.e., the atoms with an electronic configuration of ∼d0. This is in clear contradiction to current models in which the magnetism is attributed to the presence of localized Nb4+ ions with a formal d1 configuration. Our study demonstrates that in complex structures, magnetic properties are best not inferred from ionic models, but require a full quantum mechanical calculation over the whole unit cell.

Graphical abstract: Unexpected origin of magnetism in monoclinic Nb12O29 from first-principles calculations

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Publication details

The article was received on 03 Oct 2014, accepted on 12 Nov 2014 and first published on 12 Nov 2014


Article type: Paper
DOI: 10.1039/C4TC02222J
Citation: J. Mater. Chem. C, 2015,3, 651-657
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    Unexpected origin of magnetism in monoclinic Nb12O29 from first-principles calculations

    C. M. Fang, M. A. van Huis, Q. Xu, R. J. Cava and H. W. Zandbergen, J. Mater. Chem. C, 2015, 3, 651
    DOI: 10.1039/C4TC02222J

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