Table 2. Provides the bandgap with WC-GGA potential of KMgX3(X = O, S, Se).
| Compound | WC-GGA(↑) | TB-mBJ(↑) | Others | WC-GGA(↓) | TB-mBJ(↓) |
|---|---|---|---|---|---|
| KMgO3 | 7.323 | 11.102 | 7.15 (ref. 25) | 0.0 | 0.0 |
| KMgS3 | 0.0 | 5.391 | — | 0.0 | 0.0 |
| KMgSe3 | 0.0 | 0.0 | — | 0.0 | 0.0 |
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