Density functional calculations on small bimetallic magnetic clusters

Structural and magnetic properties of small bimetallic clusters like CoMRhN, NiNaN, and NiCuN 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