We report benchmark calculations of the density functional based tight-binding method concerning the magnetic properties of small iron clusters (Fe-2 to Fe-5) and the Fe-13 icosahedron. Energetics and stability with respect to changes of cluster geometry of collinear and noncollinear spin configurations are in good agreement with ab initio results. The inclusion of spin-orbit coupling has been tested for the iron dimer.
|Number of pages||8|
|Journal||Journal of Physical Chemistry A|
|Publication status||Published - 5 Jul 2007|
- complex materials
- ground state