Dresden 2006 – scientific programme

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MA: Magnetismus

MA 20: Poster: Films(1-36) Transp(37-56) Ex.Bias(57-67) Spindyn(68-80) Micromag(81-95) Particle(96-109) Imag.+Surface(110-113) Spinelectr(114-122) Theory+Micromag(123-131) Spinstr+Aniso(132-142) MagMat(143-156) Meas(157,158) MolMag+Kondo(159-162) Postdead(163-)

MA 20.104: Poster

Tuesday, March 28, 2006, 15:15–19:15, P1

First-principles study of binary transition metal clusters — •Sanjubala Sahoo, Georg Rollmann, and Peter Entel — Physics Department, University of Duisburg-Essen, Duisburg Campus, 47048 Duisburg, Germany

Structural, magnetic, and electronic properties of 55-atom icosahedral Fe-Ni clusters have been investigated within density functional theory in the generalized gradient approximation in combination with the projector augmented wave method. The structural optimisation of the clusters was performed by allowing for non-collinear arrangements of the spin moments in each atom. In the lowest-energy isomers found, the central position of the clusters is always occupied by an Fe atom. With respect to the distribution of atoms in these clusters, different trends are encountered for different parts of the composition range. Whereas on the Fe-rich side, the Ni atoms tend to occupy surface positions, they dissolve maximally in the Fe surroundings on the Ni-rich side. In contrast to earlier observations of non-collinear arrangements of local magnetic moments in Fe-Ni bulk systems, the clusters investigated in this study turn out to be ferromagnetic with a collinear magnetization density.