화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.111, No.26, 5622-5629, 2007
Treatment of collinear and noncollinear electron spin within an approximate density functional based method
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.