Woodley, SM and Catlow, CRA and Gale, JD and 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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