| Structure info | |
|---|---|
| Layer group | p-6m2 |
| Layer group number | 78 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.000 |
| Heat of formation [eV/atom] | -2.017 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic state | NM |
| Band gap [eV] | 1.340 |
| Band gap (HSE06) [eV] | 2.097 |
| Band gap (G₀W₀) [eV] | 2.706 |
| WO2 (1WO2-1) | |
|---|---|
| Heat of formation [eV/atom] | -2.02 |
| Energy above convex hull [eV/atom] | 0.00 |
| Cij (N/m) | xx | yy | xy |
| xx | 263.18 | 87.59 | -0.00 |
| yy | 87.54 | 263.09 | -0.00 |
| xy | 0.00 | 0.00 | 175.66 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 175.57 N/m |
| Eigenvalue 1 | 175.66 N/m |
| Eigenvalue 2 | 350.70 N/m |
| Property | Value |
|---|---|
| Minimum eigenvalue of Hessian [eV/Ų] | -0.00 |
| DVB (eV) | xx | yy | xy |
| Γ | 5.05 | 5.04 | 0.00 |
| M | -0.77 | 3.71 | -3.83 |
| K | 0.26 | 0.26 | 0.00 |
| kVBM | 5.05 | 5.04 | 0.00 |
| xx | yy | xy | |
| Band Gap | -12.84 | -12.83 | -0.00 |
| DCB (eV) | xx | yy | xy |
| Γ | 1.03 | 1.07 | 0.00 |
| M | -9.51 | -8.66 | -0.75 |
| K | -7.79 | -7.79 | 0.00 |
| kCBM | -7.79 | -7.79 | 0.00 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 0.76 m0 |
| Max eff. mass | 0.77 m0 |
| DOS eff. mass | 0.76 m0 |
| Crystal coordinates | [0.000, 0.000] |
| Warping parameter | -0.000 |
| Barrier height | > 228.3 meV |
| Distance to barrier | > 0.034 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 0.35 m0 |
| Max eff. mass | 0.35 m0 |
| DOS eff. mass | 0.35 m0 |
| Crystal coordinates | [0.333, 0.333] |
| Warping parameter | 0.000 |
| Barrier height | > 357.0 meV |
| Distance to barrier | > 0.034 Å-1 |
| Property | Value |
|---|---|
| KVP: Band gap (HSE06) [eV] | 2.10 |
| KVP: Direct band gap (HSE06) [eV] | 2.42 |
| Valence band maximum wrt. vacuum level (HSE06) | -6.74 eV |
| Conduction band minimum wrt. vacuum level (HSE06) | -4.64 eV |
| Property | Value |
|---|---|
| Band gap (G₀W₀) [eV] | 2.71 |
| Direct band gap (G₀W₀) [eV] | 3.01 |
| Valence band maximum wrt. vacuum level (G₀W₀) | -7.00 eV |
| Conduction band minimum wrt. vacuum level (G₀W₀) | -4.30 eV |
| ZWij | ux | uy | uz |
| Px | 3.27 | -0.00 | 0.00 |
| Py | -0.00 | 3.27 | 0.00 |
| Pz | 0.00 | -0.00 | 0.51 |
| ZOij | ux | uy | uz |
| Px | -1.64 | 0.00 | 0.00 |
| Py | 0.00 | -1.64 | -0.00 |
| Pz | -0.00 | -0.00 | -0.26 |
| ZOij | ux | uy | uz |
| Px | -1.64 | 0.00 | -0.00 |
| Py | 0.00 | -1.64 | 0.00 |
| Pz | 0.00 | 0.00 | -0.26 |
| Element | Relations |
|---|---|
| yyy | yyy=-xxy=-yxx=-xyx |
| Others | 0=xxx=xxz=xyy=xyz=xzx=xzy=xzz=yxy=yxz=yyx=yyz=yzx= yzy=yzz=zxx=zxy=zxz=zyx=zyy=zyz=zzx=zzy=zzz |
| Properties | |
|---|---|
| Static interband polarizability at (x) [Å] | 3.469 |
| Static interband polarizability at (y) [Å] | 3.469 |
| Static interband polarizability at (z) [Å] | 0.245 |
| Plasma frequency (x) [Å0.5] | 0.000 |
| Plasma frequency (y) [Å0.5] | 0.000 |
| Static polarizability | [Å] |
|---|---|
| Phonons only (x) | 0.96 |
| Phonons only (y) | 0.96 |
| Phonons only (z) | 0.01 |
| Total (phonons + electrons) (x) | 4.43 |
| Total (phonons + electrons) (y) | 4.43 |
| Total (phonons + electrons) (z) | 0.26 |
| Mode | Frequency (1/cm) | Degeneracy |
|---|---|---|
| Mode 1 | 0. | 3 |
| Mode 2 | 487.1 | 2 |
| Mode 3 | 499.2 | 2 |
| Mode 4 | 706.3 | 1 |
| Mode 5 | 714.9 | 1 |
| Property | Value |
|---|---|
| The exciton binding energy from the Bethe–Salpeter equation (BSE) [eV]. | 0.75 |
| # | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | W | 2.02 |
| 1 | O | -1.01 |
| 2 | O | -1.01 |
| cij (e/Ådim-1) | xx | yy | xy |
| x | 0.00 | 0.00 | -0.10 |
| y | -0.10 | 0.10 | 0.00 |
| z | 0.00 | -0.00 | -0.00 |
| cclampedij (e/Ådim-1) | xx | yy | xy |
| x | 0.00 | 0.00 | -0.18 |
| y | -0.18 | 0.18 | 0.00 |
| z | 0.00 | -0.00 | 0.00 |
| Element | Relations |
|---|---|
| yyy | yyy=-xyx=-yxx=-xxy |
| Others | 0=xxx=xxz=xyy=xyz=xzx=xzy=xzz=yxy=yxz=yyx=yyz=yzx= yzy=yzz=zxx=zxy=zxz=zyx=zyy=zyz=zzx=zzy=zzz |
| Miscellaneous details | |
|---|---|
| Unique ID | 1WO2-1 |
| Number of atoms | 3 |
| Number of species | 2 |
| Formula | WO2 |
| Reduced formula | WO2 |
| Stoichiometry | AB2 |
| Unit cell area [Å2] | 6.956 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB2/WO2/WO2-94cfbb3f9284 |
| Old uid | WO2-94cfbb3f9284 |
| Inversion symmetry | No |
| Layer group | p-6m2 |
| Layer group number | 78 |
| Structure origin | original03-18 |
| Band gap [eV] | 1.340 |
| gap_dir | 1.686 |
| gap_dir_nosoc | 1.900 |
| Vacuum level [eV] | 4.252 |
| Fermi level [eV] | -1.453 |
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 2.097 |
| gap_dir_hse | 2.421 |
| vbm_hse | -2.485 |
| cbm_hse | -0.388 |
| Miscellaneous details | |
|---|---|
| Band gap (G₀W₀) [eV] | 2.706 |
| gap_dir_gw | 3.011 |
| vbm_gw | -2.752 |
| cbm_gw | -0.046 |
| E_B | 0.748 |
| Static interband polarizability at (x) [Å] | 3.469 |
| Static interband polarizability at (y) [Å] | 3.469 |
| Static interband polarizability at (z) [Å] | 0.245 |
| Static polarizability (phonons) (x) [Å] | 0.959 |
| Static polarizability (phonons + electrons) (x) [Å] | 4.427 |
| Static polarizability (phonons) (y) [Å] | 0.958 |
| Static polarizability (phonons + electrons) (y) [Å] | 4.427 |
| Static polarizability (phonons) (z) [Å] | 0.011 |
| Static polarizability (phonons + electrons) (z) [Å] | 0.257 |
| Plasma frequency (x) [Å0.5] | 0.000 |
| Plasma frequency (y) [Å0.5] | 0.000 |
| Energy [eV] | -27.784 |
| Magnetic state | NM |
| Spin axis | z |
| Magnetic anisotropy energy, xz [meV/unit cell] | 0.000 |
| Magnetic anisotropy energy, yz [meV/unit cell] | 0.000 |
| Energy above convex hull [eV/atom] | 0.000 |
| Heat of formation [eV/atom] | -2.017 |
