High magnetic anisotropy of Fe⁺ ions in KTaO₃ and SrCl₂
- Trueba, A. Departamento de Ciencias de la Tierra y Física de la Materia Condensada, Universidad de Cantabria, Santander, Spain
- García-Fernández, Pablo Departamento de Ciencias de la Tierra y Física de la Materia Condensada, Universidad de Cantabria, Santander, Spain
- Senn, F. Département de Chimie, Université de Fribourg, Switzerland
- Daul, Claude Département de Chimie, Université de Fribourg, Switzerland
- Aramburu, Jose Antonio Departamento de Ciencias de la Tierra y Física de la Materia Condensada, Universidad de Cantabria, Santander, Spain
- Barriuso, M. T. Departamento de Física Moderna, Universidad de Cantabria, Santander, Spain
- Moreno, M. Departamento de Ciencias de la Tierra y Física de la Materia Condensada, Universidad de Cantabria, Santander, Spain
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08.02.2010
Published in:
- Physical Review B. - 2010, vol. 81, no. 7, p. 075107
English
The zero-field splitting constant, D, and the gyromagnetic tensor of the off-center systems KTaO₃:Fe⁺ and SrCl₂:Fe⁺ have been explored by means of calculations based on the density-functional theory at the C4v local equilibrium geometry. The calculated D values for KTaO₃:Fe⁺ (9 cm⁻¹) and SrCl₂:Fe⁺ (53 cm⁻¹) are found to be much higher than typical figures measured for insulating compounds containing common 3d Kramers ions with a spin S>1/2 in the ground state. This result together with the calculated g⊥ and g∥ values concur with available experimental information. The high magnetic anisotropy derived for Fe⁺ in KTaO₃ and SrCl₂ is shown to be strongly related to the existence of a ⁴E excited state lying only at about 3000 and 600 cm⁻¹, respectively, above the ground state. Implications of present findings in the search of new molecular magnets with high values of the magnetic anisotropy are discussed in some detail.
- Faculty
- Faculté des sciences et de médecine
- Department
- Département de Chimie
- Language
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- English
- Classification
- Chemistry
- License
- License undefined
- Identifiers
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- RERO DOC 17465
- DOI 10.1103/PhysRevB.81.075107
- Persistent URL
- https://folia.unifr.ch/unifr/documents/301578
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