The effect of hydrogen on the magnetic properties of FeV superlattice

The electronic and magnetic structures of a hydrogenated and hydrogen free superlattice of three iron monolayers and nine vanadium monolayers are studied using the first principle full-potential augmented-plane-wave method as implemented in WIEN2k package. The average and the local magnetic moments of the system are studied versus the hydrogen positions at the octahedral sites within the superlattice and also versus the filling of the vanadium octahedral location by hydrogen atoms. The local Fe magnetic moment and the average magnetic moment per iron atom are found to increase as the H position moves towards the FeV interface. On the other hand, the average magnetic moment per Fe atom is found to initially decrease up to filling by three H atoms and then increases afterwards. To our knowledge, this is the first reporting on the increase in the computed magnetic moment with hydrogenation. These trends of magnetic moments are attributed to the volume changes resulting from hydrogenation and not to electronic hydrogenmetal interaction.