| Structure info | |
|---|---|
| Layer group | p-6m2 |
| Layer group number | 78 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.060 |
| Heat of formation [eV/atom] | -1.450 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic state | NM |
| Band gap [eV] | 1.556 |
| Band gap (HSE06) [eV] | 2.472 |
| Band gap (G₀W₀) [eV] | 3.851 |
| Ga2O2 (2GaO-1) | |
|---|---|
| Heat of formation [eV/atom] | -1.45 |
| Energy above convex hull [eV/atom] | 0.06 |
| Cij (N/m) | xx | yy | xy |
| xx | 139.36 | 56.21 | 0.00 |
| yy | 55.68 | 139.19 | 0.01 |
| xy | 0.00 | 0.00 | 85.76 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 83.33 N/m |
| Eigenvalue 1 | 85.76 N/m |
| Eigenvalue 2 | 195.22 N/m |
| Property | Value |
|---|---|
| Minimum eigenvalue of Hessian [eV/Ų] | -0.00 |
| DVB (eV) | xx | yy | xy |
| Γ | 5.25 | 5.23 | 0.00 |
| M | 3.99 | 7.93 | -3.36 |
| K | 4.18 | 4.16 | 0.00 |
| kVBM | 6.53 | 5.94 | 0.90 |
| xx | yy | xy | |
| Band Gap | -8.52 | -7.95 | -0.90 |
| DCB (eV) | xx | yy | xy |
| Γ | -1.99 | -2.01 | 0.00 |
| M | 6.75 | 3.72 | 2.56 |
| K | 7.11 | 7.08 | 0.00 |
| kCBM | -1.99 | -2.01 | 0.00 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 3.13 m0 |
| Max eff. mass | 5.33 m0 |
| DOS eff. mass | 4.09 m0 |
| Crystal coordinates | [0.190, 0.190] |
| Warping parameter | -0.001 |
| Barrier height | > 12.2 meV |
| Distance to barrier | > 0.0231 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 0.33 m0 |
| Max eff. mass | 0.33 m0 |
| DOS eff. mass | 0.33 m0 |
| Crystal coordinates | [0.000, -0.000] |
| Warping parameter | 0.000 |
| Barrier height | > 232.8 meV |
| Distance to barrier | > 0.023 Å-1 |
| Property | Value |
|---|---|
| KVP: Band gap (HSE06) [eV] | 2.47 |
| KVP: Direct band gap (HSE06) [eV] | 3.27 |
| Valence band maximum wrt. vacuum level (HSE06) | -7.79 eV |
| Conduction band minimum wrt. vacuum level (HSE06) | -5.32 eV |
| Property | Value |
|---|---|
| Band gap (G₀W₀) [eV] | 3.85 |
| Direct band gap (G₀W₀) [eV] | 4.39 |
| Valence band maximum wrt. vacuum level (G₀W₀) | -8.37 eV |
| Conduction band minimum wrt. vacuum level (G₀W₀) | -4.52 eV |
| ZGaij | ux | uy | uz |
| Px | 2.44 | -0.00 | -0.00 |
| Py | -0.00 | 2.44 | 0.00 |
| Pz | -0.00 | -0.00 | 0.50 |
| ZOij | ux | uy | uz |
| Px | -2.44 | -0.00 | 0.00 |
| Py | -0.00 | -2.44 | -0.00 |
| Pz | -0.00 | 0.00 | -0.50 |
| ZGaij | ux | uy | uz |
| Px | 2.44 | -0.00 | 0.00 |
| Py | -0.00 | 2.44 | -0.00 |
| Pz | 0.00 | 0.00 | 0.50 |
| ZOij | ux | uy | uz |
| Px | -2.44 | -0.00 | -0.00 |
| Py | -0.00 | -2.44 | 0.00 |
| Pz | 0.00 | -0.00 | -0.50 |
| 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] | 2.196 |
| Static interband polarizability at (y) [Å] | 2.196 |
| Static interband polarizability at (z) [Å] | 0.390 |
| Plasma frequency (x) [Å0.5] | 0.000 |
| Plasma frequency (y) [Å0.5] | 0.000 |
| Static polarizability | [Å] |
|---|---|
| Phonons only (x) | 1.72 |
| Phonons only (y) | 1.71 |
| Phonons only (z) | 0.08 |
| Total (phonons + electrons) (x) | 3.92 |
| Total (phonons + electrons) (y) | 3.91 |
| Total (phonons + electrons) (z) | 0.47 |
| Mode | Frequency (1/cm) | Degeneracy |
|---|---|---|
| Mode 1 | 0. | 3 |
| Mode 2 | 70.3 | 2 |
| Mode 3 | 201.1 | 1 |
| Mode 4 | 487.8 | 1 |
| Mode 5 | 511.2 | 1 |
| Mode 6 | 529.1 | 4 |
| Property | Value |
|---|---|
| The exciton binding energy from the Bethe–Salpeter equation (BSE) [eV]. | 1.29 |
| # | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Ga | 1.17 |
| 1 | Ga | 1.22 |
| 2 | O | -1.19 |
| 3 | O | -1.19 |
| cij (e/Ådim-1) | xx | yy | xy |
| x | -0.00 | -0.00 | 0.02 |
| y | 0.04 | -0.04 | -0.00 |
| z | 0.00 | 0.00 | -0.00 |
| cclampedij (e/Ådim-1) | xx | yy | xy |
| x | -0.00 | -0.00 | -0.37 |
| y | -0.37 | 0.37 | -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 | 2GaO-1 |
| Number of atoms | 4 |
| Number of species | 2 |
| Formula | Ga2O2 |
| Reduced formula | GaO |
| Stoichiometry | AB |
| Unit cell area [Å2] | 8.500 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB/GaO/Ga2O2-16c96094d1a0 |
| Old uid | Ga2O2-16c96094d1a0 |
| Inversion symmetry | No |
| Layer group | p-6m2 |
| Layer group number | 78 |
| Structure origin | original03-18 |
| Band gap [eV] | 1.556 |
| gap_dir | 2.067 |
| gap_dir_nosoc | 2.068 |
| Vacuum level [eV] | 3.733 |
| Fermi level [eV] | -2.602 |
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 2.472 |
| gap_dir_hse | 3.271 |
| vbm_hse | -4.061 |
| cbm_hse | -1.590 |
| Miscellaneous details | |
|---|---|
| Band gap (G₀W₀) [eV] | 3.851 |
| gap_dir_gw | 4.388 |
| vbm_gw | -4.637 |
| cbm_gw | -0.785 |
| E_B | 1.288 |
| Static interband polarizability at (x) [Å] | 2.196 |
| Static interband polarizability at (y) [Å] | 2.196 |
| Static interband polarizability at (z) [Å] | 0.390 |
| Static polarizability (phonons) (x) [Å] | 1.721 |
| Static polarizability (phonons + electrons) (x) [Å] | 3.917 |
| Static polarizability (phonons) (y) [Å] | 1.714 |
| Static polarizability (phonons + electrons) (y) [Å] | 3.910 |
| Static polarizability (phonons) (z) [Å] | 0.083 |
| Static polarizability (phonons + electrons) (z) [Å] | 0.472 |
| Plasma frequency (x) [Å0.5] | 0.000 |
| Plasma frequency (y) [Å0.5] | 0.000 |
| Energy [eV] | -21.857 |
| 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] | 0.060 |
| Heat of formation [eV/atom] | -1.450 |
