The 2p absorption spectra of 3d transition metal compounds in tetrahedral and octahedral symmetry
G van der Laan; I W Kirkman; G van der Laan; SERC, Daresbury Lab., Warrington, UK; I W Kirkman; SERC, Daresbury Lab., Warrington, UK
Журнал:
Journal of Physics: Condensed Matter
Дата:
1992-04-20
Аннотация:
The authors present the 2p (L<sub>2,3</sub>) absorption spectra of first-row transition metal ions in tetrahedral and octahedral crystal field symmetry. These have been calculated using a localized description for the 3d<sup>n</sup> to 2p<sup>5</sup>3d<sup>n+1</sup> excitation including electrostatic and spin-orbit interactions. The spectra are significantly different from those already presented where the 3d spin-orbit interaction was neglected. The spectral shape provides a valence- and symmetry-selective probe. Whereas it changes gradually with the crystal field, abrupt changes in the spectra are indicative of high-spin to low-spin transitions. These spin transitions are accompanied by a strong decrease in the 2p branching ratio. The calculated spectra provide a basis for the use of L<sub>2,3</sub> absorption spectroscopy in materials science and biological science. The limitations of these calculations and the use of configuration interaction are discussed.
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