García-Fernández, Pablo Senn, Florian Daul, Claude Aramburu, Jose Antonio Barriuso, Maria Teresa Moreno, Miguel 2009-06-17 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 is found using multi-reference density functional theory (MR-DFT). This result is even larger than other recently reported giant MAEs for atoms on surfaces or magnetic clusters. The microscopic origin of this giant MAE is discussed in detail. application/pdf https://folia.unifr.ch/global/documents/301406 https://folia.unifr.ch/documents/301406/files/daul_gma.pdf eng info:eu-repo/semantics/altIdentifier/doi/10.1039/b908110k info:eu-repo/semantics/openAccess License undefined Physical Chemistry Chemical Physics. - 2009, vol. 11, p. 7545-7548 info:eu-repo/classification/udc/54 The giant magnetic anisotropy energy of Fe⁺ ions in SrCl₂ http://purl.org/coar/resource_type/c_6501