O2Ti2
MatHub2d-1841-O2Ti2
| Property |
Value |
| Space group |
(129, 'P4/nmm') |
| Crystal system |
square |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-27.541 |
| Free energy / atom (eV) |
-6.885 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.828 | 3.828 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 4.114 | 4.114 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.613 eV |
| Vacuum level |
1.086 eV |
| VBM |
-1.614 eV |
| CBM |
-1.613 eV |
| Work function |
2.699 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.613 eV |
| Vacuum level |
1.086 eV |
| VBM |
-1.614 eV |
| CBM |
-1.613 eV |
| Work function |
2.699 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
88.159 |
69.914 |
0.000 |
| yy |
69.914 |
88.159 |
0.000 |
| xy |
0.000 |
0.000 |
10.176 |
| Phonon mode at Γ point (THz) |
| -2.164 |
| -0.024 |
| -0.001 |
| -0.001 |
| 3.232 |
| 5.392 |
| 5.392 |
| 7.395 |
| 12.672 |
| 12.672 |
| 13.238 |
| 13.238 |
| Property |
Value |
| from where |
c2db-818 |
