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The effect of epitaxial strain on the cation distribution in spinel ferritesCoFe2O4 and NiFe2O4 is investigated by GGA+U total energy calculations. Weobtain a very strong (moderate) tendency for cation inversion in NiFe2O4(CoFe2O4), in agreement with experimental bulk studies. This preference for theinverse spinel structure is reduced by tensile epitaxial strain, which can leadto strong sensitivity of the cation distribution on specific growth conditionsin thin films. Furthermore, we obtain significant energy differences betweendifferent cation arrangements with the same degree of inversion, providingfurther evidence for recently proposed short range B site order in NiFe2O4.

Effect of epitaxial strain on the cation distribution in spinel ferrites CoFe2O4 and NiFe2O4: a density functional theory study