Localized magnetism in liquid alloys: A first-principles investigationN. 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 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