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Visualizing the Role of Bi 6s Lone Pairs in the Off-Center Distortion in Ferromagnetic $BiMnO_3$

Seshadri, Ram and Hill, Nicola A (2001) Visualizing the Role of Bi 6s Lone Pairs in the Off-Center Distortion in Ferromagnetic $BiMnO_3$. In: Chemistry of Materials, 13 (9). 2892 -2899.

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Abstract

Results of first-principles electronic structure calculations on the low-temperature monoclinic phase of the ferromagnetic perovskite $BiMnO_3$ [Atou et al. J. Solid State Chem. 1999, 145, 639] are presented. In agreement with experiments, the calculations obtain an insulating ferromagnetic ground state for this material. The role of Bi 6s "lone pairs" in stabilizing the highly distorted perovskite structure is examined using real-space visualization of the electronic structure. Comparisons are drawn with the electronic structures of hypothetical cubic $BiMnO_3$ and with the electronic structure of the prototypical perovskite manganite, $LaMnO_3$. The exploitation of s electron lone pairs in the design of new ferroic materials is suggested.

Item Type: Journal Article
Additional Information: Copyright of this article belongs to American Chemical Society.
Department/Centre: Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Date Deposited: 25 Aug 2008
Last Modified: 19 Sep 2010 04:29
URI: http://eprints.iisc.ernet.in/id/eprint/7588

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