Effect Of Epitaxial Strain On The Cation Distribution In Spinel Ferrites Cofe_2O_4 And Nife_2O_4: A Density Functional Theory Study

摘要

The effect of epitaxial strain on the cation distribution in spinel ferrites CoFe_2O_4 and NiFe_2O_4 is investigated by GGA+U total energy calculations. We obtain a very strong (moderate) tendency for cation inversion in NiFe_2O_4 (CoFe_2O_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_2O_4.