Structure and magnetism of lanthanum clusters

The optimized structure, electronic and magnetic properties of La clusters consisting of up to 14 atoms have been investigated using ab initio theoretical methods based on density-functional theory. Structural and spin isomers have been determined. We show that increase in cluster symmetry can promote ferromagnetic instability in La clusters. A giant enhancement of magnetism in La₄, La₆, and La₁₃ clusters is predicted. We also found that the ground states of La₂, La₃, La₅, La₇, La₉--La₁₁, and La₁₄ clusters possess nonzero magnetic moments, that ranged from ~0.1μB to 1.0μB per atom. Strong dependence of the magnetic moment on temperature for T>3000.3em0exK is predicted. The results obtained are compared with the available experimental data and the results of other theoretical works.