Effect of epitaxial strain on the cation distribution in spinel ferrites CoFe(2)O(4) and NiFe(2)O(4): A density functional theory study
Citation:
Daniel Fritsch and Claude Ederer, Effect of epitaxial strain on the cation distribution in spinel ferrites CoFe(2)O(4) and NiFe(2)O(4): A density functional theory study, Applied Physics Letters, 99, 8, 2011Download Item:
Effect of epitaxial strain on the cation distribution in spinel ferrites CoFe2O4 and NiFe2O4- A density functional theory study.pdf (Published (publisher's copy) - Peer Reviewed) 726.0Kb
Abstract:
The effect of epitaxial strain on the cation distribution in spinel ferrites CoFe(2)O(4) and NiFe(2)O(4) is investigated by GGA+U total energy calculations. We obtain a very strong (moderate) tendency for cation inversion in NiFe(2)O(4) (CoFe(2)O(4)), in agreement with experimental bulk studies. This preference for the inverse spinel structure is reduced by tensile epitaxial strain, which can lead to strong sensitivity of the cation distribution on specific growth conditions in thin films. Furthermore, we obtain significant energy differences between different cation arrangements with the same degree of inversion, providing further evidence for recently proposed short range B site order in NiFe(2)O(4).
Sponsor
Grant Number
Science Foundation Ireland
07/YI2/I1051
Author's Homepage:
http://people.tcd.ie/edererchttp://people.tcd.ie/fritschd
Description:
PUBLISHED
Author: FRITSCH, DANIEL; EDERER, CLAUDE
Sponsor:
Science Foundation IrelandPublisher:
American Institute of PhysicsType of material:
Journal ArticleCollections:
Series/Report no:
Applied Physics Letters;99;
8;
Availability:
Full text availableThe following license files are associated with this item: