Table 2.
Mulliken population analysis for , 0.50.
| x | U | |||||||||
|---|---|---|---|---|---|---|---|---|---|---|
| (eV) | Q | M | Q | M | Q | M | Q | M | ||
| 0.25 | FM | 0 | 1.70 | 3.60 | 1.70 | 3.63 | 0.99 | 3.64 | – | – |
| 4.5 | 1.75 | 3.84 | 1.73 | 3.97 | 1.17 | 4.16 | – | – | ||
| SF | 0 | – | – | 1.70 | 3.61 | 1.08 | 3.87 | 1.08 | − 3.24 | |
| 4.5 | – | – | 1.74 | 3.84 | 1.15 | 4.08 | 1.18 | − 3.62 | ||
| 0.50 | FM | 0 | 1.71 | 3.36 | 1.69 | 3.50 | 1.17 | 3.79 | – | – |
| 4.5 | 1.76 | 3.62 | 1.76 | 3.76 | 1.22 | 4.01 | – | – | ||
| SF | 0 | – | – | 1.71 | 3.50 | 1.12 | 3.73 | 1.12 | − 3.35 | |
| 4.5 | – | – | 1.76 | 3.75 | 1.19 | 3.98 | 1.21 | − 3.70 | ||
are the nearest neighbors to the oxygen vacancy and refers to a Mn atom far away from the defect. stands for a reference Mn atom of the pristine system. Q (e) represents the valence charge and M (), the spin.