Table 2.
Calculated band gap of ACaCl3 (A = Cs, Tl) at various hydrostatic pressures via GGA-PBE and TB-mBJ functionals.
| Pressure (GPa) | CsCaCl3 (eV) |
TlCaC3 (eV) |
||
|---|---|---|---|---|
| This study (eV) | Previous Study (eV) | This study (eV) | Previous Study (eV) | |
| 0 | GGA-PBE: 5.34 TB-mBJ: 7.007 |
GGA-PBE: 5.35 [58], 5.67 [34] TB-mBJ: 6.89 [86] |
GGA-PBE: 3.96 TB-mBJ: 5.86 |
GGA-PBE: 3.7 [64] |
| 20 | GGA-PBE: 5.23 TB-mBJ: 6.67 |
– | GGA-PBE: 4.04 TB-mBJ: 5.32 |
– |
| 40 | GGA-PBE: 4.59 TB-mBJ: 5.91 |
– | GGA-PBE: 3.65 TB-mBJ: 4.83 |
– |
| 60 | GGA-PBE: 3.99 TB-mBJ: 5.22 |
– | GGA-PBE: 3.30 TB-mBJ: 4.30 |
– |
| 80 | GGA-PBE: 3.41 TB-mBJ: 4.63 |
– | GGA-PBE: 2.99 TB-mBJ: 3.67 |
– |
| 100 | GGA-PBE: 2.87 TB-mBJ: 4.05 |
GGA-PBE: 3.60 [34] | GGA-PBE: 2.65 TB-mBJ: 3.15 |
– |