Stevanović, V;
D'Avezac, M;
Zunger, A;
(2010)
Simple point-ion electrostatic model explains the cation distribution in spinel oxides.
Physical Review Letters
, 105
(7)
, Article 075501. 10.1103/PhysRevLett.105.075501.
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Abstract
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 ZA vs ZB provides a simple rule for the structural preference for N or I: if ZA>ZB the structure is normal for u>0.2592 and inverse for u<0.2578, while if ZA<ZB the structure is normal for u<0.2550 and inverse for u>0.2578. This rule is illustrated for the known spinel oxides, proving to be ∼98% successful. © 2010 The American Physical Society.
| Type: | Article |
|---|---|
| Title: | Simple point-ion electrostatic model explains the cation distribution in spinel oxides |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1103/PhysRevLett.105.075501 |
| Publisher version: | http://dx.doi.org/10.1103/PhysRevLett.105.075501 |
| Language: | English |
| Additional information: | © 2010 The American Physical Society |
| UCL classification: | UCL |
| URI: | https://discovery.ucl.ac.uk/id/eprint/1392366 |
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