| Structure info | |
|---|---|
| Layer group | p-6m2 |
| Layer group number | 78 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.028 |
| Heat of formation [eV/atom] | -1.979 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 0.912 |
| Band gap (HSE06) [eV] | 1.651 |
| Band gap (G₀W₀) [eV] | 2.317 |
| Symmetries | |
|---|---|
| 2D Bravais type | Hexagonal (hp) |
| Layer group number | 78 |
| Layer group | p-6m2 |
| Space group number (bulk in AA-stacking) | 187 |
| Space group (bulk in AA-stacking) | P-6m2 |
| Point group | -6m2 |
| Inversion symmetry | No |
| Structure data | |
|---|---|
| Formula | MoO2 |
| Stoichiometry | AB2 |
| Number of atoms | 3 |
| Unit cell area [Å2] | 6.889 |
| Thickness [Å] | 2.450 |
| MoO2 (1MoO2-1) | |
|---|---|
| Heat of formation [eV/atom] | -1.98 |
| Energy above convex hull [eV/atom] | 0.03 |
| Monolayers from C2DB | |
|---|---|
| Mo2O6 (2MoO3-1) | -2.00 eV/atom |
| Mo2O6 (2MoO3-2) | -1.99 eV/atom |
| MoO2, (1MoO2-1) | -1.98 eV/atom |
| Mo2O4 (2MoO2-1) | -1.82 eV/atom |
| Mo2O5 (1Mo2O5-1) | -1.75 eV/atom |
| MoO2 (1MoO2-2) | -1.67 eV/atom |
| MoO2 (1MoO2-3) | -1.47 eV/atom |
| Mo2O2 (2MoO-1) | -1.08 eV/atom |
| Mo2O2 (2MoO-2) | -0.79 eV/atom |
| Mo2O2 (2MoO-3) | -0.53 eV/atom |
| Minimum eigenvalue of Hessian [eV/Ų] | -0.00 |
| DVB [eV] | xx | yy | xy |
| Γ | 4.42 | 4.42 | -0.01 |
| M | -0.95 | 3.36 | -3.70 |
| K | 0.14 | 0.15 | -0.02 |
| kVBM | 4.42 | 4.42 | -0.01 |
| xx | yy | xy | |
| Band gap [eV] | -11.15 | -11.14 | -0.01 |
| DCB [eV] | xx | yy | xy |
| Γ | 0.86 | 0.94 | -0.02 |
| M | -8.88 | -7.88 | -0.89 |
| K | -6.74 | -6.72 | -0.02 |
| kCBM | -6.74 | -6.72 | -0.02 |
| Cij (N/m) | xx | yy | xy |
| xx | 234.09 | 84.54 | -0.01 |
| yy | 84.49 | 234.00 | -0.01 |
| xy | 0.00 | 0.00 | 149.57 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 149.53 N/m |
| Eigenvalue 1 | 149.57 N/m |
| Eigenvalue 2 | 318.56 N/m |
| cij [e/Å] | xx | yy | xy |
| x | 0.00 | 0.00 | -0.18 |
| y | -0.18 | 0.18 | -0.00 |
| z | -0.00 | 0.00 | -0.00 |
| cijclamped [e/Å] | xx | yy | xy |
| x | 0.00 | 0.00 | -0.24 |
| y | -0.24 | 0.24 | 0.00 |
| z | 0.00 | 0.00 | 0.00 |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.912 |
| Direct band gap (PBE) | 1.691 |
| Valence band maximum wrt. vacuum (PBE) | -6.669 |
| Conduction band minimum wrt. vacuum (PBE) | -5.757 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 1.651 |
| Direct band gap (HSE06) | 2.428 |
| Valence band maximum wrt. vacuum (HSE06) | -6.984 |
| Conduction band minimum wrt. vacuum (HSE06) | -5.333 |
| Key values [eV] | |
|---|---|
| Band gap (G₀W₀) | 2.317 |
| Direct band gap (G₀W₀) | 2.834 |
| Valence band maximum wrt. vacuum (G₀W₀) | -6.913 |
| Conduction band minimum wrt. vacuum (G₀W₀) | -4.597 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 0.76 m0 |
| Max eff. mass | 0.76 m0 |
| DOS eff. mass | 0.76 m0 |
| Crystal coordinates | [0.000, 0.000] |
| Warping parameter | -0.000 |
| Barrier height | > 128.5 meV |
| Distance to barrier | > 0.0256 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 0.42 m0 |
| Max eff. mass | 0.42 m0 |
| DOS eff. mass | 0.42 m0 |
| Crystal coordinates | [0.333, 0.333] |
| Warping parameter | 0.000 |
| Barrier height | > 188.9 meV |
| Distance to barrier | > 0.0256 Å-1 |
| ZMoij | ux | uy | uz |
| Px | 2.92 | -0.00 | 0.00 |
| Py | -0.00 | 2.92 | 0.00 |
| Pz | -0.00 | -0.00 | 0.43 |
| ZOij | ux | uy | uz |
| Px | -1.46 | 0.00 | 0.00 |
| Py | 0.00 | -1.46 | -0.00 |
| Pz | -0.00 | -0.00 | -0.22 |
| ZOij | ux | uy | uz |
| Px | -1.46 | 0.00 | -0.00 |
| Py | 0.00 | -1.46 | 0.00 |
| Pz | 0.00 | 0.00 | -0.22 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Mo | 1.88 |
| 1 | O | -0.94 |
| 2 | O | -0.94 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 4.012 |
| Interband polarizability (y) [Å] | 4.012 |
| Interband polarizability (z) [Å] | 0.247 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Static polarizability [Å] | |
|---|---|
| Phonons only (x) | 0.79 |
| Phonons only (y) | 0.79 |
| Phonons only (z) | 0.01 |
| Total (phonons + electrons) (x) | 4.80 |
| Total (phonons + electrons) (y) | 4.81 |
| Total (phonons + electrons) (z) | 0.26 |
| Exciton binding energy (BSE) [eV] | 0.79 |
| 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 |
| 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 |
| Mode | Frequency (1/cm) | Degeneracy |
|---|---|---|
| Mode 1 | 0. | 3 |
| Mode 2 | 479.6 | 2 |
| Mode 3 | 537.6 | 2 |
| Mode 4 | 715.1 | 1 |
| Mode 5 | 741. | 1 |
| Miscellaneous details | |
|---|---|
| Unique ID | 1MoO2-1 |
| Number of atoms | 3 |
| Number of species | 2 |
| Formula | MoO2 |
| Reduced formula | MoO2 |
| Stoichiometry | AB2 |
| Unit cell area [Å2] | 6.889 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB2/MoO2/MoO2-152bd69757aa |
| Old uid | MoO2-152bd69757aa |
| Space group (bulk in AA-stacking) | P-6m2 |
| Space group number (bulk in AA-stacking) | 187 |
| Point group | -6m2 |
| Inversion symmetry | No |
| Layer group number | 78 |
| Layer group | p-6m2 |
| 2D Bravais type | Hexagonal (hp) |
| Thickness [Å] | 2.450 |
| Structure origin | original03-18 |
| Band gap (PBE) [eV] | 0.912 |
| Direct band gap (PBE) [eV] | 1.691 |
| gap_dir_nosoc | 1.746 |
| Vacuum level [eV] | 4.128 |
| Fermi level wrt. vacuum (PBE) [eV] | -6.213 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -6.669 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -5.757 |
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 1.651 |
| Miscellaneous details | |
|---|---|
| Direct band gap (HSE06) [eV] | 2.428 |
| Fermi level wrt. vacuum (HSE) [eV] | -6.163 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -6.984 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -5.333 |
| Band gap (G₀W₀) [eV] | 2.317 |
| Direct band gap (G₀W₀) [eV] | 2.834 |
| Fermi level wrt. vacuum (G₀W₀) [eV] | -5.755 |
| Valence band maximum wrt. vacuum (G₀W₀) [eV] | -6.913 |
| Conduction band minimum wrt. vacuum (G₀W₀) [eV] | -4.597 |
| E_B | 0.788 |
| Interband polarizability (x) [Å] | 4.012 |
| Interband polarizability (y) [Å] | 4.012 |
| Interband polarizability (z) [Å] | 0.247 |
| Static polarizability (phonons) (x) [Å] | 0.787 |
| Static polarizability (phonons + electrons) (x) [Å] | 4.799 |
| Static polarizability (phonons) (y) [Å] | 0.795 |
| Static polarizability (phonons + electrons) (y) [Å] | 4.807 |
| Static polarizability (phonons) (z) [Å] | 0.009 |
| Static polarizability (phonons + electrons) (z) [Å] | 0.256 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Energy [eV] | -27.388 |
| Magnetic | No |
| 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] | 0.028 |
| Heat of formation [eV/atom] | -1.979 |
