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Oxygen ion migration in orthorhombic LaMnO3-delta

Abstract:

With "spherical" potential parameters reported, the formation energy for an isolated oxygen vacancy converged to the same value when either the Mott-Littleton or the supercell approach was shown to be utilized. Using new interatomic potentials, that can reproduce the distored environment about the Mn3+ ion within the orthorhombic phase of LaMnO3, the formation energy of an oxygen vacancy was believed to be 15.26 and 15.54 eV for the O1 and O2 sites, respectively. Furthermore, the oxygen ion l...

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Publication status:
Published

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Publisher copy:
10.1063/1.1615759

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Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Sub department:
Inorganic Chemistry
Role:
Author
Journal:
JOURNAL OF CHEMICAL PHYSICS
Volume:
119
Issue:
18
Pages:
9737-9744
Publication date:
2003-11-08
DOI:
ISSN:
0021-9606
Source identifiers:
38828
Language:
English
Pubs id:
pubs:38828
UUID:
uuid:1cad38f2-8d75-428c-a6eb-15e15912f35e
Local pid:
pubs:38828
Deposit date:
2012-12-19

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