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APS » Journals » Phys. Rev. Lett. » Volume 67 » Issue 27
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Phys. Rev. Lett. 67, 3832–3835 (1991)

Fe impurity in Al: Magnetic or nonmagnetic?

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Diana Guenzburger
Centro Brasileiro de Pesquisas Físicas, Conselho Nacional de Desenvolvimento Científico e Tecnológico, 22290 Rio de Janeiro, Rio de Janeiro, Brazil

D. E. Ellis
Department of Physics and Astronomy and Materials Research Center, Northwestern University, Evanston, Illinois 60208

Received 29 April 1991; published in the issue dated 30 December 1991

First-principles electronic structure calculations were performed for a FeAl42 embedded cluster, representing an Fe impurity in Al. At the equilibrium positions of the Al first neighbors around Fe, obtained by total energy minimization, it was found that the impurity is nonmagnetic. This result is consistent with experimental observations and renders unnecessary a microscopic description based on spin fluctuations.

© 1991 The American Physical Society

URL:
http://link.aps.org/doi/10.1103/PhysRevLett.67.3832
DOI:
10.1103/PhysRevLett.67.3832
PACS:
75.20.Hr
 
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