Abstract
We have investigated the effect of epitaxial strain on the magnetic properties and B-site cation ordering in multiferroic Bi2FeCrO6 (001) thin films using a density-functional theory approach. We find that in thin films with rock-salt ordering of Fe and Cr the ground state is characterized by C-type antiferromagnetic (AFM) order. This is in contrast to the bulk form of the material, which was predicted to be a ferrimagnet with G-type AFM order. Furthermore, the cation-ordered thin films undergo a transition with epitaxial strain from C- to A-type AFM order. Other magnetic orders appear as thermally accessible excited states. We also find that B-site cation-disordered structures are more stable in coherent epitaxial strains, thereby explaining the lowered magnetic moments observed in these samples at room temperature. Strain varies both the sign and strength of the Fe-Cr superexchange coupling, resulting in a very interesting phase diagram for Bi2FeCrO6 thin films.