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Stability of ferromagnetic phase in Fe-doped AlH3
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
2009 (English)In: Europhysics letters, ISSN 0295-5075, E-ISSN 1286-4854, Vol. 85, no 6Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
2009. Vol. 85, no 6
Keyword [en]
temperature, hydrogen, aluminum
URN: urn:nbn:se:kth:diva-18456DOI: 10.1209/0295-5075/85/67006ISI: 000266413800023ScopusID: 2-s2.0-79051469273OAI: diva2:336503
QC 20100525Available from: 2010-08-05 Created: 2010-08-05 Last updated: 2011-02-03Bibliographically approved

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Ahuja, Rajeev
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