Simple point-ion electrostatic model explains the cation distribution in spinel oxides

The A2BO4 spinel oxides are distinguished by having either a normal (N) or an inverse (I) distribution of the A, B cations on their sublattices. A point-ion electrostatic model parametrized by the oxygen displacement parameter u and by the relative cation valencies Z{A} vs Z{B} provides a simple rul...

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Bibliographic Details
Published in:Physical review letters 2010-08, Vol.105 (7), p.075501-075501, Article 075501
Main Authors: Stevanović, Vladan, d'Avezac, Mayeul, Zunger, Alex
Format: Article
Language:English
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Summary:The A2BO4 spinel oxides are distinguished by having either a normal (N) or an inverse (I) distribution of the A, B cations on their sublattices. A point-ion electrostatic model parametrized by the oxygen displacement parameter u and by the relative cation valencies Z{A} vs Z{B} provides a simple rule for the structural preference for N or I: if Z{A}>Z{B} the structure is normal for u>0.2592 and inverse for u
ISSN:0031-9007
1079-7114
DOI:10.1103/PhysRevLett.105.075501