Stability of ferromagnetic phase in Fe-doped AlH₃

¹  Condensed Matter Theory Group, Department of Physics and Materials Science, Box 530, Uppsala University S-751 21 Uppsala, Sweden, EU
²  Applied Materials Physics, Department of Materials and Engineering, Royal Institute of Technology (KTH) S-100 44 Stockholm, Sweden, EU

Corresponding author: jawad.nisar@fysik.uu.se

Received: 10 December 2008
Accepted: 23 February 2009

Abstract

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  per Fe-atom in the ferromagnetic configuration for distances between adjacent Fe atoms varying from 3.25 Å to 7.41 Å. 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.