Ab initio and tight-binding calculations of noncollinear magnetism in manganese clusters

Xie, Y. N. and Blackman, J. A. (2006) Ab initio and tight-binding calculations of noncollinear magnetism in manganese clusters. Physical Review B, 73 (21). 214436. ISSN 1098-0121

Abstract/Summary

Combining ab initio and tight-binding calculations, we have studied the noncollinear magnetism in manganese clusters. The oscillations in the per-atom moments observed experimentally are reproduced theoretically. The tendency of antiferromagnetic coupling between near neighbors leads to noncollinear coupling between atoms within the clusters. For clusters containing 12, 13, 15, 19, and 23 atoms, the geometrical structures were optimized from ab initio calculations with collinear coupled spin moments among different atomic sites. For larger clusters such as Mn-36 and Mn-55, the geometries are taken as portions of an fcc structure. Although the local atomic moments have high values close to 4 mu(B), the net moments lie in the range of 0.4-1.2 mu(B)/atom. Taking the noncollinear coupling into account brings the calculated magnetic moments much closer to the experimental results.