Antiferromagnetic coupling in the epitaxial growth of Fe on the CrN (001) surface

By spin-polarized DFT calculations we investigated the structural, electronic and magnetic properties of the epitaxial growth of Fe on the CrN (001) surface. We employed the Surface Formation Energy (SFE) formalism to investigated the thermodynamic stability of the different surface. According with the calculations four structures results to be stables: The ideal CrN surface terminated and three different surfaces with Fe (The A12-Fe, A-3Fe and A-CrN models). The magnetic properties of the most stable models are investigated, the ideal CrN surface terminated shows an antiferromagnetic (AFM) behavior with metallic characteristics. In all cases we found a ferromagnetic (FM) behavior in the zones with contains only Fe atoms. About the interaction between the Fe and Cr atoms, an antiferromagnetic coupling is observed in all cases. The average magnetization of the Fe atoms on top of the structure is 2.49 µB, while the average magnetization of the Cr atoms is of the order of 2.5 µB.