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High magnetic anisotropy of Fe+ ions in KTaO3 and SrCl2

Type of publication Peer-reviewed
Publikationsform Original article (peer-reviewed)
Author A. Trueba P. Garcia-Fernandez, F. Senn, C. A. Daul, J. A. Aramburu, M. T. Barriuso, M. Moreno,
Project Computational Chemistry: Methods and Applications to Systems containing d- and f-elements
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Original article (peer-reviewed)

Journal Physical Review B
Volume (Issue) Physical Review B 81(7): 075107, 2010
Page(s) 1 - 7
Title of proceedings Physical Review B


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 S1/2 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.