Structure-Property Relations on Exchange Couplings in distorted Halide bridged Gd(III) Complexes

However, such couplings are an important feature, for example for compounds showing a strong magnetocaloric effect. In this study, a series of Gd2X6 (X=F, Cl, Br, I) was systematically distorted and the magnetic coupling calculated using Broken-Symmetry DFT.

We find an inversely exponential metal-metal distance dependence as well as the dependence on a second structural parameter, either the Gd-X distance or the Gd-X-Gd angle. We compared these structural dependencies with different DFT-features. We furthermore find that the nature of terminal ligands has neglectable influence.