A theoretical analysis of zero-field splitting of in sodium nitrite

The point-charge electrostatic model and the superposition model have been used to investigate the substitution of for either the or the site in sodium nitrite . The zero-field splitting (ZFS) parameters D and E at both sites calculated by these models are compared with the experimental values and , respectively, for electron spin resonance. Both models give rise to the same results. The theoretical ZFS parameters and , for at sites turn out to be more similar to the experimental values than are the parameters and , respectively, at . This result means that the impurity should substitute for the ion in an crystal, which is well supported by a comparison of the chemical properties such as the ionic radii of , and and the bond lengths of , and and by the consideration of the covalency of the radical.

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