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The giant magnetic anisotropy energy of Fe⁺ ions in SrCl₂

Garcia-Fernandez, Pablo ; Senn, Florian ; Daul, Claude A. ; Aramburu, Jose Antonio ; Barriuso, Maria Teresa ; Moreno, Miguel

In: Physical Chemistry Chemical Physics, 2009, vol. 11, p. 7545-7548

We show that values of the magnetic anisotropy energy (MAE), which are about two orders of magnitude larger than the usual ones for transition metal cations in insulators (∼0.01–1 cm⁻¹), can be found for the less common ion Fe⁺. In SrCl₂ : Fe⁺, the MAE is 93 cm⁻¹ when calculated using second-order perturbation multi-configurational calculations (CASPT2) while a similar value...