Table 5 Final oxidation states of Cr and U atoms, relative energies and final Cr-Cr distances for each investigated configuration 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. Most stable configuration indicated in bold. Note, only the (iii)’ configuration has changed the oxidation states with respect to the initial oxidation states given in Table 4.
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