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An ab-initio study of the role of lone pairs in the structure and insulator-metal transition in SnO and PbO

Raulot, Jean-Marc and Baldinozzi, Gianguido and Seshadri, Ram and Cortona, Pietro (2002) An ab-initio study of the role of lone pairs in the structure and insulator-metal transition in SnO and PbO. In: Solid State Sciences, 4 (4). 467-474 .

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Official URL: http://dx.doi.org/10.1016/S1293-2558(02)01280-3

Abstract

We have performed density functional calculations on tetragonal SnO and PbO (litharge) in the space group P4/nmm with the specific intention of examining the role played by Sn 5s and Pb 6s lone pairs in stabilizing the structure, and in giving rise to semi-metallic behavior (of SnO at ambient pressure and of PbO in the gamma phase). Use of the electron localization function has permitted real-space visualization of the lone pair in these structures. We also discuss the electronic structure of the orthorhombic PbO (massicot, space group Pbma) which again has localized lone pairs, contrary to some earlier expectation. (C) 2002 Editions scientifiques et medicales Elsevier SAS. All rights reserved.

Item Type: Journal Article
Additional Information: Copyright of this article belongs to Elsevier Science.
Keywords: Lone pairs;Electronic structure;Tin oxide;Lead oxide;Phase transition.
Department/Centre: Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Date Deposited: 04 Aug 2011 06:02
Last Modified: 04 Aug 2011 06:02
URI: http://eprints.iisc.ernet.in/id/eprint/38948

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