Eur. Phys. J. D 24, 237-240 (2003)
https://doi.org/10.1140/epjd/e2003-00130-9

Density functional calculations on small bimetallic magnetic clusters

¹ Centre d'Élaboration de Matériaux et d'Études Structurales, CNRS, 31055 Toulouse, France
² Laboratoire de Physique Quantique, Université Paul Sabatier, CNRS, 31062 Toulouse, France

Corresponding author: ^a gustavo.pastor@irsamc.ups-tlse.fr

Received: 10 September 2002
Published online: 3 July 2003

Abstract

Structural and magnetic properties of small bimetallic clusters like Co_MRh_N, NiNa_N, and NiCu_N are determined in the framework of a generalized gradient-corrected approximation to density functional theory. The role of magnetism on the most stable structure and on the energy differences among the low-lying isomers is quantified by comparing magnetic and non-magnetic solutions of the Kohn-Sham equations. The correlation between structure, chemical order, and environment-dependent magnetic properties is discussed.