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Please use this identifier to cite or link to this item: http://hdl.handle.net/2262/59503

Title: 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
Author: FRITSCH, DANIEL
EDERER, CLAUDE
Sponsor: 
Name Grant Number
07/YI2/I1051

Author's Homepage: http://people.tcd.ie/edererc
http://people.tcd.ie/fritschd
Keywords: Atomic, molecular and chemical physics
NANOSTRUCTURES
Issue Date: 2011
Publisher: American Institute of Physics
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, 2011
Series/Report no.: Applied Physics Letters;
99;
8;
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).
Description: PUBLISHED
URI: http://hdl.handle.net/2262/59503
Related links: http://dx.doi.org/10.1063/1.3631676
Appears in Collections:Physics (Scholarly Publications)

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