The giant magnetic anisotropy energy of Fe+ ions in SrCl2

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

doi:10.1039/B908110K

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Physical Chemistry Chemical Physics

Issue 35, 2009

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The giant magnetic anisotropy energy of Fe⁺ ions in SrCl₂

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

Phys. Chem. Chem. Phys., 2009, 11, 7545-7548

DOI: 10.1039/B908110K
Received 23 Apr 2009, Accepted 03 Jun 2009
First published on the web 17 Jun 2009

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Abstract
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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 ( [similar] 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.

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

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Physical Chemistry Chemical Physics

The giant magnetic anisotropy energy of Fe⁺ ions in SrCl₂

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