High magnetic anisotropy of Fe⁺ ions in KTaO₃ and SrCl₂
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Trueba, A.
Departamento de Ciencias de la Tierra y Física de la Materia Condensada, Universidad de Cantabria, Santander, Spain
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García-Fernández, Pablo
Departamento de Ciencias de la Tierra y Física de la Materia Condensada, Universidad de Cantabria, Santander, Spain
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Senn, F.
Département de Chimie, Université de Fribourg, Switzerland
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Daul, Claude
Département de Chimie, Université de Fribourg, Switzerland
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Aramburu, Jose Antonio
Departamento de Ciencias de la Tierra y Física de la Materia Condensada, Universidad de Cantabria, Santander, Spain
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Barriuso, M. T.
Departamento de Física Moderna, Universidad de Cantabria, Santander, Spain
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Moreno, M.
Departamento de Ciencias de la Tierra y Física de la Materia Condensada, Universidad de Cantabria, Santander, Spain
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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.
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Faculty
- Faculté des sciences et de médecine
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Department
- Département de Chimie
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Language
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Classification
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Chemistry
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License
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License undefined
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Identifiers
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Persistent URL
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https://folia.unifr.ch/unifr/documents/301578
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