Dresden 2009 – scientific programme

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MA: Fachverband Magnetismus

MA 36: Magnetic Particles and Clusters II

MA 36.11: Talk

Thursday, March 26, 2009, 17:45–18:00, HSZ 401

Magnetism in homonuclear transition metal dimers — •Daniel Fritsch, Klaus Koepernik, Manuel Richter, and Helmut Eschrig — IFW Dresden, PO Box 270116, D-01171 Dresden, Germany

The present work gives an overview over calculated structural and magnetic properties of homonuclear transition metal dimers. All the calculations have been performed utilizing the full-potential local-orbital program package FPLO [1] for the solution of the Kohn-Sham equations. The ground state spin multiplicity, bond length, and harmonic vibrational frequency are obtained by scalar-relativistic calculations within the local spin-density (LSDA) and generalized gradient (GGA) approximations to the density functional. Applying the fixed-spin moment method stabilizes the convergence and helps to identify the lowest spin state. In the next step, orbital magnetic properties are obtained from spin polarized full-relativistic calculations. Since orbital moments are usually underestimated in such calculations, we have additionally studied the influence of orbital polarization corrections (OPC) [2]. The results will be compared with available experimental and other theoretical data [3].

[1] K. Koepernik and H. Eschrig, Phys. Rev. B 59, 1743 (1999); http://www.fplo.de (version 8.00-31-WS).

[2] O. Eriksson, M. S. S. Brooks, and B. Johansson, Phys. Rev. B 41, 7311 (1990).

[3] D. Fritsch, K. Koepernik, M. Richter, and H. Eschrig, J. Comp. Chem. 29, 2210 (2008).