Original scientific paper

https://doi.org/10.5562/cca1760

An Analytical Approach for Calculating Transfer Integrals in Superexchange Coupled Dimers

Stefan Lebernegg ; Department of Materials Engineering and Physics, University of Salzburg, Hellbrunnerstrasse 34, 5020 Salzburg, Austria
Georg Amthauer ; Department of Materials Engineering and Physics, University of Salzburg, Hellbrunnerstrasse 34, 5020 Salzburg, Austria
Michael Grodzicki ; Department of Materials Engineering and Physics, University of Salzburg, Hellbrunnerstrasse 34, 5020 Salzburg, Austria

Abstract

An analytical expression for the transfer integral HAB between the localized magnetic orbitals in
superexchange-coupled dimers as a function of the type of atoms and geometry of the molecule has been
derived by explicitly including orbital interactions. It is shown that HAB plays the key role for understanding
magneto-structural correlations. The reliability and capability of this approach is confirmed by comparison
with numerical electronic structure calculations in the local spin-density approximation on singly
and doubly bridged Cu(II)-dimers with fluorine ligands. All results can be calculated and understood within
the analytical formalism representing, therefore, a powerful tool for understanding the magnetostructural
correlations and for constructing magnetic orbitals analytically. (doi: 10.5562/cca1760)

Keywords

molecular magnetism; superexchange; model Hamiltonian; density functional theory

Hrčak ID:

69693

URI

https://hrcak.srce.hr/69693

Publication date:

30.5.2011.

Visits: 1.815 *