Stability of ferromagnetic phase in Fe-doped AlH3J. Nisar1, R. H. Scheicher1, X. Peng1 and R. Ahuja1, 2
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
received 10 December 2008; accepted in final form 23 February 2009; published March 2009
published online 6 April 2009
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.
75.50.Pp - Magnetic semiconductors.
75.30.Et - Exchange and superexchange interactions.
61.50.Ah - Theory of crystal structure, crystal symmetry; calculations and modeling.
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