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

Woodley, SM; Catlow, CRA; Gale, JD; Battle, PD; (2000) Development of a new force field for open shell ions: application to modelling of LaMnO3. CHEM COMMUN (19) 1879 - 1880.

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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.

Type:Article
Title:Development of a new force field for open shell ions: application to modelling of LaMnO3
Keywords:OXIDES, SIMULATION
UCL classification:UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Chemistry

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