Stability of ferromagnetic phase in Fe-doped AlH3

We have carried out a systematic theoretical investigation of Fe-doped AlH3 to study its magnetic properties and to assess the stability of the ferromagnetic phase in this material. All calculations were performed using the projector augmented-wave method and generalized-gradient approximation (GGA) as well as GGA+U. The magnetic moment is found to be constant at 1.1 mu(B) per Fe-atom in the ferromagnetic configuration for distances between adjacent Fe atoms varying from 3.25 angstrom to 7.41 angstrom. We conclude that the ferromagnetic phase in Fe-doped AlH3 is stable both for near and far configurations of Fe. The stability of the ferromagnetic phase is due to the holes created by Fe-doping and the larger level splitting of the interacting gap states within the ferromagnetic phase. Copyright (C) EPLA, 2009