Ab-initio study of Fe۲ Cluster and bulk bcc Iron with collinear and noncollinear magnetic methods and Spin-orbit coupling

چکیده مقاله

We investigate magnetic, electronic and structural properties of Iron cluster containing 2 atoms and bulk bcc Iron by ab-initio calculations with both collinear and noncollinear magnetic methods. Spin-orbit coupling is only available in the noncollinear method and we consider that. After full structural relaxations, it is found that atom positions derived from the noncollinear method have better stability. Binding energies and magnetic moments calculated by the collinear and noncollinear methods are also comparable in Fe2 cluster. The DOS shapes by collinear and non collinear methods show very differences near the Fermi level and relatively different shapes and amount of DOS at Fermi level with linear method show more value. In the Fe bulk Spin-orbit coupling has noticeable effect on magnetic moment. We recommend reconsidering of the noncollinear magnetic method with spin-orbit coupling in magnetic systems clusters which atom positions and energy values are important for determining the crucial properties. The study suggests that such Fe nano-clusters may be useful in biomedical and spintronic.