Physics – Condensed Matter – Materials Science
Scientific paper
2011-06-29
Appl. Phys. Lett. 99, 081916 (2011)
Physics
Condensed Matter
Materials Science
9 pages, 2 figures, revised version
Scientific paper
10.1063/1.3631676
The effect of epitaxial strain on the cation distribution in spinel ferrites CoFe2O4 and NiFe2O4 is investigated by GGA+U total energy calculations. We obtain a very strong (moderate) tendency for cation inversion in NiFe2O4 (CoFe2O4), 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 NiFe2O4.
Ederer Claude
Fritsch Daniel
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