Formation dynamics of FeN thin films on Cu(100)

To investigate the structural and magnetic properties of thin films of FeN we have performed ab initio molecular dynamics simulations of their formation on Cu(100) substrates. The iron nitride layers exhibit a p4gm(2 × 2) reconstruction and order ferromagnetically in agreement with experiment. We establish the dynamics and time scale of the film formation as a function of the film thickness. The process is split in two phases: formation of almost flat FeN layers and optimization of the distance to the substrate. Our calculated magnetic moments are 1.67 μB, 2.14 μB, and 2.21 μB for one, two, and three monolayers of iron nitride.

56Highlights► Ab initio molecular dynamics simulations of iron nitride formation on Cu(100). ► Iron nitride layers exhibit a p4gm(2 × 2) reconstruction and order ferromagnetically. ► The magnetization trend follows the experimental behavior.