The giant magnetic anisotropy energy of Fe+ ions in SrCl2.
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 (approximately 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.
Garcia-Fernandez
Pablo
P
Departamento de Ciencias de la Tierra y Física de la Materia Condensada, Universidad de Cantabria, Santander, Spain. garciapa@unican.es
Senn
Florian
F
Daul
Claude A
CA
Aramburu
Jose Antonio
JA
Barriuso
Maria Teresa
MT
Moreno
Miguel
M