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Development of a new interatomic potential for the modeling of ligand field effects

Abstract:

A new type of interatomic potential, based on the angular overlap model, has been developed in order to model compounds containing "nonspherical" transition metal ions. The parametrized function has been implemented within the computational package GULP. We present full details of the energy and analytical derivatives, as well as the symmetry adaptation of the algorithms. The model has been successfully applied to LaMnO3 and Mn2O3, with the Mn-O bond distances within the MnO6 octahedra and th...

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Publication status:
Published

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Publisher copy:
10.1021/jp010742u

Authors


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Institution:
University of Oxford
Department:
Oxford, MPLS, Chemistry, Inorganic Chemistry
Role:
Author
Journal:
JOURNAL OF PHYSICAL CHEMISTRY B
Volume:
105
Issue:
29
Pages:
6824-6830
Publication date:
2001-07-26
DOI:
EISSN:
1520-5207
ISSN:
1520-6106
URN:
uuid:beac2b56-a1e7-4794-8769-2da6b24da802
Source identifiers:
37923
Local pid:
pubs:37923
Language:
English

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