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Computer-simulation study of the orthorhombic-hexagonal phase change in lanthanide manganates (LnMnO(3))

Abstract:

Static lattice simulation techniques are applied to modeling the structures of the lanthanide manganates (LnMnO3). New interatomic potentials are developed based on the Born model of the ionic solid supplemented by the angular overlap model to describe the nonspherical components of the Mn3+-O2- interactions. The new model correctly predicts the greater stability of hexagonal compared with orthorhombic structures for the system containing the smaller lanthanide ions. A detailed comparison of ...

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Publication status:
Published

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Publisher copy:
10.1021/cm021324k

Authors


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Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Sub department:
Inorganic Chemistry
Role:
Author
Journal:
CHEMISTRY OF MATERIALS More from this journal
Volume:
15
Issue:
8
Pages:
1669-1675
Publication date:
2003-04-22
DOI:
EISSN:
1520-5002
ISSN:
0897-4756
Language:
English
Pubs id:
pubs:38581
UUID:
uuid:6a6dcc41-b885-4934-a36a-fbe065c97463
Local pid:
pubs:38581
Source identifiers:
38581
Deposit date:
2012-12-19

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