Volume 85, Number 6, March 2009
Article Number 67006
Number of page(s) 4
Section Condensed Matter: Electronic Structure, Electrical, Magnetic and Optical Properties
Published online 06 April 2009
EPL, 85 (2009) 67006
DOI: 10.1209/0295-5075/85/67006

Stability of ferromagnetic phase in Fe-doped AlH3

J. 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  $\mu_{{\rm B}}$ 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.

© EPLA 2009