Ni1O2
MatHub2d-875-Ni1O2
| Property | Value |
|---|---|
| Space group | (164, 'P-3m1') |
| Crystal system | hexagonal |
| Magnetic | No |
| Band gap (PBE) (eV) | 1.69 |
| Free energy (eV) | -14.646 |
| Free energy / atom (eV) | -4.882 |
| a, b, c (Å): | 2.813 | 2.813 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| a, b, c (Å): | 2.799 | 2.799 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Ni1O2
Ni1O2
| Property | Value |
|---|---|
| Band gap | 1.69 eV |
| E-fermi | -6.780 eV |
| Vacuum level | 1.491 eV |
| VBM | -7.063 eV |
| CBM | -5.371 eV |
| Work function | 8.271 eV |
| Cij (N/m) | xx | yy | xy |
| xx | 146.680 | 34.993 | 0.000 |
| yy | 34.993 | 146.680 | -0.000 |
| xy | 0.000 | -0.000 | 55.844 |
| Phonon mode at Γ point (THz) |
|---|
| -0.007 |
| -0.007 |
| 0.001 |
| 14.810 |
| 14.810 |
| 16.907 |
| 17.277 |
| 17.277 |
| 19.435 |
Seebeck
p-type
n-type
Sigma
p-type
n-type
| Property | Value |
|---|---|
| from where | shu-45 |