Table 3. Change in Bader Charges ΔQ of the Atoms Near Some Isolated Defects.
| |
8a |
16d |
16c |
32e | ||||
|---|---|---|---|---|---|---|---|---|
| defects | VLi | MnLi | LiMn | VMn | IMn | ILi | VO | |
| ΔQ (e) | Mn | +0.13 | +0.13 | –0.13 | –0.15 | –0.20 | ||
| O | +0.14 | –0.05 | +0.05 | +0.17 | –0.02 | –0.07 | –0.02 | |
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