Journal article

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
  • English
Classification
Chemistry
License
License undefined
Identifiers
Persistent URL
https://folia.unifr.ch/unifr/documents/301578
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