Abstract
Similar to the cases of 3d n ions in 4-fold (or 8-fold) and 6-fold cubic coordinations, a simple and uniform method that calculates the spin-lattice coupling coefficients G 11 and G 44 for those ions in the more complex 12-fold cubic coordination from the derivatives of zero-field splittings in low symmetries with respect to the distinct structural parameters has been established. Through this method, the analytic expressions of G 11 and G 44 for 3d 5 ions in this cubic coordination based on various mechanisms and models have been given. The results are rather different from those in 4-fold (or 8-fold) and 6-fold cubic coordinations. As an example, the coefficients G 11 and G 44 for Fe 3+ in K + site (12-fold cubic coordination) as well as Ta 5+ site (6-fold cubic coordination) of KTaO 3 crystal are studied from the important spin-orbit coupling mechanism. When we compare these results with the experimental findings, it appears that the Fe 3+ ion is in a Ta 5+ site, and not in a K + site as shown by some researchers.
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