Table 4 Summary of all investigated configurations involving two Cr atoms and one VO in the 324-atom supercell

From: DFT+U investigation of local configurations and oxidation states of Cr in Cr-doped UO2

  1. The oxidation states denoted with (*) were enforced through the preconditioning procedure described in section “OMC scheme and oxidation states monitoring”. The accessible positions (a), (b), (c), (d) of the O vacancy around one of the two Cr atoms in Murphy’s configuration are illustrated below the table.
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