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Title: Electronic correlations and crystal structure distortions in BaBiO 3
Authors: Korotin, Dm.
Kukolev, V.
Kozhevnikov, A. V.
Novoselov, D.
Anisimov, V. I.
Issue Date: 2012
Citation: Electronic correlations and crystal structure distortions in BaBiO 3 / Dm. Korotin, V. Kukolev, A. V. Kozhevnikov, D. Novoselov, V. I. Anisimov // Journal of Physics Condensed Matter. — 2012. — Vol. 24. — № 41.
Abstract: BaBiO 3 is a material where Bi 4+ ions with half-filled 6s-states form an alternating set of Bi 3+ and Bi 5+ ions resulting in a charge ordered insulator. The charge ordering is accompanied by breathing distortion of the BiO 6 octahedra (extension and contraction of the Bi-O bond lengths). Standard density functional theory (DFT) calculations fail to obtain the crystal structure instability caused by the pure breathing distortions. Combining effects of the breathing distortions and tilting of the BiO 6 octahedra allows DFT to reproduce qualitatively an experimentally observed insulator with monoclinic crystal structure but strongly underestimates the breathing distortion parameter and energy gap values. In the present work we reexamine the BaBiO 3 problem within the GGA+U method using a Wannier function basis set for the Bi 6s-band. Due to the high oxidation state of bismuth in this material, the Bi 6s-symmetry Wannier function is predominantly extended spatially on surrounding oxygen ions and hence differs strongly from a pure atomic 6s-orbital. That is in sharp contrast to transition metal oxides (with exclusion of high oxidation state compounds) where the major part of the d-band Wannier function is concentrated on the metal ion and a pure atomic d-orbital can serve as a good approximation. The GGA+U calculation results agree well with experimental data, in particular with experimental crystal structure parameters and energy gap values. Moreover, the GGA+U method allows one to reproduce the crystal structure instability due to the pure breathing distortions without octahedra tilting. © 2012 IOP Publishing Ltd.
SCOPUS ID: 84866872544
WOS ID: 000309512200015
PURE ID: 1073431
ISSN: 0953-8984
DOI: 10.1088/0953-8984/24/41/415603
Appears in Collections:Научные публикации, проиндексированные в SCOPUS и WoS CC

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