Europhys. Lett.
Volume 74, Number 2, April 2006
Page(s) 275 - 280
Section Condensed matter: structural, mechanical and thermal properties
Published online 15 March 2006
Europhys. Lett., 74 (2), pp. 275-280 (2006)
DOI: 10.1209/epl/i2006-10004-2

Localized magnetism in liquid $\chem{Al_{80}Mn_{20}}$ alloys: A first-principles investigation

N. Jakse1, O. Le Bacq2 and A. Pasturel3

1  Laboratoire de Physique des Milieux Denses, Université de Metz 1 Bd FD Arago, F-57078 Metz Cedex 3, France
2  Laboratoire de Thermodynamique et Physicochimie Métallurgiques Domaine Universitaire - 1130 rue de la Piscine, F-38402 Saint Martin d'Hères, France
3  Laboratoire de Physique et Modélisation des Milieux Condensés Maison des Magistères, BP 166 CNRS, F-38042 Grenoble Cedex 09, France

received 8 January 2006; accepted in final form 20 February 2006
published online 15 March 2006

We present first-principles investigations of the formation of magnetic moments in liquid $\chem{Al_{80}Mn_{20}}$ alloys as a function of temperature. We predict the existence of large magnetic moments on Mn atoms which are close to that of the single-impurity limit. The wide distribution of moments can be understood in terms of fluctuations in the local environment. Our calculations also predict that thermal expansion effects within the single-impurity model mainly explain the striking increase of magnetism with temperature.

61.20.-p - Structure of liquids.
61.20.Ja - Computer simulation of liquid structure.
61.25.Mv - Liquid metals and alloys.

© EDP Sciences 2006