Table 1. Calculated Band Gap and Effective Masses for Carriers in NdFeO3 from the Band Structure (PBE + U).
| calculation | band gap/eV | charge carrier | m*a/me | m*b/me | m*c/me |
|---|---|---|---|---|---|
| PBE + U | 2.4 | electron | 11.0 | 2.8 | 8.7 |
| hole | 1.8 | 1.4 | 3.0 |
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