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Ab initio simulations of cation ordering in oxides: application to spinel

Abstract:

At high temperature, MgAl 2O 4 spinel is stabilized by disorder of Mg and Al between octahedral and tetrahedral sites. Recent neutron experiments cover only a limited temperature range and are not sufficient to discriminate between analytic models, Electronic structure calculations have been used to parametrize on-site and short-ranged cluster potentials from a small number of disordered configuations. These potentials were then used in Monte Ca...

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Publication status:
Published

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Publisher copy:
10.1088/0953-8984/12/4/101

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Journal:
JOURNAL OF PHYSICS-CONDENSED MATTER
Volume:
12
Issue:
4
Pages:
L43-L48
Publication date:
2000-01-31
DOI:
EISSN:
1361-648X
ISSN:
0953-8984
URN:
uuid:6b42b092-ce0c-4184-ae3c-4a15ed7c1136
Source identifiers:
389729
Local pid:
pubs:389729
Language:
English

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