Development of a new force field for open shell ions:application to modelling of LaMnO3

Scott M. Woodley; C. Richard A. Catlow; Julian D. Gale; Peter D. Battle

doi:10.1039/B005802P

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Development of a new force field for open shell ions: application to modelling of LaMnO₃

Scott M. Woodley,*^a C. Richard A. Catlow,^a Julian D. Gale^b and Peter D. Battle^c

Author affiliations

* Corresponding authors

^a Davy-Faraday Research Laboratory, The Royal Institution of Great Britain, 21 Albemarle Street, London, UK
E-mail: smw@ri.ac.uk

^b Department of Chemistry, Imperial College of Science, Technology and Medicine, South Kensington, London, UK

^c Inorganic Chemistry Laboratory, University of Oxford, South Parks Road, Oxford, UK

Abstract

A new type of force-field, based on the angular overlap model, has been developed in order to model compounds containing ‘non-spherical’ ions; the model has been successfully applied to LaMnO₃, with the Mn–O bond distances within the distorted MnO₆ octahedra and the lattice parameters being reproduced to within 0.33% of those determined experimentally.

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Article information

DOI: https://doi.org/10.1039/B005802P
Article type: Communication
Submitted: 18 Jul 2000
Accepted: 25 Aug 2000
First published: 18 Sep 2000

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Chem. Commun., 2000, 1879-1880

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Development of a new force field for open shell ions: application to modelling of LaMnO₃

S. M. Woodley, C. R. A. Catlow, J. D. Gale and P. D. Battle, Chem. Commun., 2000, 1879 DOI: 10.1039/B005802P

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