Abstract
The degree of localization of 3d and 2p states of Cr 2O 3, Fe 2O 3, CoO, Co 3O 4 and NiO is estimated by means of the second functional derivatives of the total X α energy over the X α occupation numbers. The model is based on the previously established [2] nontrivial relation between X α theory and the general Green's function approach. A correlation between the degree of localization within the O 2p band and the activation energy for the reduction of the oxides is revealed.
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