Epitaxial strain effects in the spinel ferrites CoFe2O4 and NiFe2O4 from first principles

The inverse spinels CoFe2O4 and NiFe2O4, which have been of particular interest over the past few years as building blocks of artificial multiferroic heterostructures and as possible spin-filter materials, are investigated by means of density-functional theory calculations. We address the effect of epitaxial strain on the magneto-crystalline anisotropy and show that, in agreement with experimental observations, tensile strain favors perpendicular anisotropy whereas compressive strain favors in-plane orientation of the magnetization. Our calculated magnetostriction constants lambda(100) of about -220 ppm for CoFe2O4 and -45 ppm for NiFe2O4 agree well with available experimental data. We analyze the effect of different cation arrangements used to represent the inverse spinel structure and show that both local spin-density approximation plus U and generalized gradient approximation plus U allow for a good quantitative description of these materials. Our results open the way for further computational investigations of spinel ferrites.