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Calculated optimized lattice constants, equilibrium volume, band gap (eV) and total energy (Ry) using different exchange-correlation functional of CuHgSBr.
| CuHgSBr | a (Å) | b (Å) | c (Å) | V (Å3) | Eg (eV) | E0 (Ry) |
|---|---|---|---|---|---|---|
| Experimental [27] | 10.037 | 18.336 | 4.124 | 758.97 | – | – |
| Theoretical (GGA-PBE) | 10.137 | 18.517 | 4.042 | 758.71 | 0.767 | −389164.053 |
| GGA-WC | 10.138 | 18.515 | 4.042 | 758.70 | 1.329 | −389124.524 |
| LDA | 10.133 | 18.507 | 4.045 | 758.56 | 1.309 | −388879.370 |
| mBJ | – | – | – | – | 1.243 | −388874.601 |
