Hf2O2
MatHub2d-1784-Hf2O2
| Property |
Value |
| Space group |
(129, 'P4/nmm') |
| Crystal system |
square |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-34.500 |
| Free energy / atom (eV) |
-8.625 |
Lattice Parameters (basic)
| a, b, c (Å): | 4.125 | 4.125 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 4.109 | 4.109 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.747 eV |
| Vacuum level |
0.840 eV |
| VBM |
-1.748 eV |
| CBM |
-1.747 eV |
| Work function |
2.587 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.747 eV |
| Vacuum level |
0.840 eV |
| VBM |
-1.748 eV |
| CBM |
-1.747 eV |
| Work function |
2.587 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
-329.226 |
465.317 |
0.000 |
| yy |
465.317 |
-329.226 |
0.000 |
| xy |
0.000 |
0.000 |
29.718 |
| Phonon mode at Γ point (THz) |
| -0.003 |
| -0.001 |
| -0.001 |
| 0.697 |
| 5.316 |
| 5.316 |
| 9.432 |
| 10.262 |
| 12.618 |
| 12.618 |
| 13.773 |
| 13.773 |
| Property |
Value |
| from where |
c2db-754 |
