Hf1O2
MatHub2d-666-Hf1O2
| Property | Value |
|---|---|
| Space group | (187, 'P-6m2') |
| Crystal system | hexagonal |
| Magnetic | No |
| Band gap (PBE) (eV) | 1.99 |
| Free energy (eV) | -28.141 |
| Free energy / atom (eV) | -9.380 |
| a, b, c (Å): | 3.122 | 3.122 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| a, b, c (Å): | 3.107 | 3.107 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Hf1O2
Hf1O2
| Property | Value |
|---|---|
| Band gap | 1.92 eV |
| E-fermi | -6.327 eV |
| VBM | -6.594 eV |
| CBM | -4.670 eV |
| Free energy (eV) | -28.782 |
| Free energy / atom (eV) | -9.594 |
Hf1O2
| Property | Value |
|---|---|
| Band gap | 1.99 eV |
| E-fermi | -6.281 eV |
| Vacuum level | 1.515 eV |
| VBM | -6.540 eV |
| CBM | -4.551 eV |
| Work function | 7.796 eV |
| Cij (N/m) | xx | yy | xy |
| xx | 171.315 | 80.115 | -0.000 |
| yy | 80.115 | 171.315 | 0.000 |
| xy | -0.000 | 0.000 | 45.600 |
| Phonon mode at Γ point (THz) |
|---|
| -5.429 |
| -5.429 |
| -0.002 |
| 0.001 |
| 0.001 |
| 11.003 |
| 11.003 |
| 16.161 |
| 20.663 |
Seebeck
p-type
n-type
Sigma
p-type
n-type
| Property | Value |
|---|---|
| from where | c2db-494 |