Table 1 Calculation parameters used in previous DFT+U studies of Cr in UO29,16,18 and in the present work
From: DFT+U investigation of local configurations and oxidation states of Cr in Cr-doped UO2
Calculation parameters | Sun et al.18 | Cooper et al.9 | Middleburgh et al.16 | This work |
|---|---|---|---|---|
Hubbard U | 1.7 eV | 4.5 eV | 4.5 eV | 4.5 eV |
Hubbard Cr2+ | 6.5 eV | 3.2 eV | 0.0 eV | 3.2/4.0/6.5 eV |
Hubbard Cr3+ | 4.0 eV | 3.2 eV | 0.0 eV | 3.2/4.0/6.5 eV |
XC functional | PBEsol60 | LDA | PBE31 | PBE31 |
Cutoff energy | 680 eV | 500 eV | 500 eV | 500 eV |
Metastability handling | OMC24 | U-ramping61 | OMC24 | OMC24 |
