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Electronic structure and magnetic properties of lanthanide 3+ cations

Kurzen, Helena ; Bovigny, Laura ; Bulloni, Claudio ; Daul, Claude

In: Chemical Physics Letters, 2013, vol. 574, p. 129–132

The magnetic properties of lanthanides are currently of great interest. Especially, the discovery that mononuclear complexes of rare earth (RE) ions can exhibit magnetic anisotropy and can act as single molecular magnets. Heretofore, the magnetic susceptibility of RE ions has often been estimated, using HUND’s empirical formula. In this work, we propose a non-empirical calculation of magnetic...