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 (Fe2 to Fe5) and the Fe13 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.
Köhler
Christof
C
Bremen Center for Computational Materials Science, Bremen University, 28359 Bremen, Germany. c.koehler@bccms.uni-bremen.de
Frauenheim
Thomas
T
Hourahine
Ben
B
Seifert
Gotthard
G
Sternberg
Michael
M