| Structure info | |
|---|---|
| Layer group | p-6m2 |
| Layer group number | 78 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.208 |
| Heat of formation [eV/atom] | -1.140 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic state | NM |
| Band gap [eV] | 0.385 |
| Band gap (HSE06) [eV] | 0.920 |
| Band gap (G₀W₀) [eV] | 1.867 |
| In2O2 (2InO-2) | |
|---|---|
| Heat of formation [eV/atom] | -1.14 |
| Energy above convex hull [eV/atom] | 0.21 |
| Cij (N/m) | xx | yy | xy |
| xx | 101.16 | 44.80 | -0.02 |
| yy | 43.16 | 100.18 | -0.05 |
| xy | 0.00 | 0.00 | 57.76 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 56.70 N/m |
| Eigenvalue 1 | 57.76 N/m |
| Eigenvalue 2 | 144.65 N/m |
| Property | Value |
|---|---|
| Minimum eigenvalue of Hessian [eV/Ų] | -0.00 |
| DVB (eV) | xx | yy | xy |
| Γ | 4.97 | 4.92 | -0.00 |
| M | 4.58 | 8.16 | -3.14 |
| K | 4.75 | 4.67 | 0.01 |
| kVBM | 4.75 | 4.67 | 0.01 |
| xx | yy | xy | |
| Band Gap | -4.03 | -3.99 | -0.01 |
| DCB (eV) | xx | yy | xy |
| Γ | 0.71 | 0.68 | -0.01 |
| M | 6.39 | 4.69 | 1.39 |
| K | 6.67 | 6.59 | 0.00 |
| kCBM | 0.71 | 0.68 | -0.01 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 1.97 m0 |
| Max eff. mass | 1.97 m0 |
| DOS eff. mass | 1.97 m0 |
| Crystal coordinates | [0.333, 0.333] |
| Warping parameter | -0.000 |
| Barrier height | > 31.1 meV |
| Distance to barrier | > 0.021 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 0.32 m0 |
| Max eff. mass | 0.32 m0 |
| DOS eff. mass | 0.32 m0 |
| Crystal coordinates | [0.000, 0.000] |
| Warping parameter | 0.000 |
| Barrier height | > 200.5 meV |
| Distance to barrier | > 0.021 Å-1 |
| Property | Value |
|---|---|
| KVP: Band gap (HSE06) [eV] | 0.92 |
| KVP: Direct band gap (HSE06) [eV] | 2.13 |
| Valence band maximum wrt. vacuum level (HSE06) | -6.94 eV |
| Conduction band minimum wrt. vacuum level (HSE06) | -6.02 eV |
| Property | Value |
|---|---|
| Band gap (G₀W₀) [eV] | 1.87 |
| Direct band gap (G₀W₀) [eV] | 2.59 |
| Valence band maximum wrt. vacuum level (G₀W₀) | -7.55 eV |
| Conduction band minimum wrt. vacuum level (G₀W₀) | -5.68 eV |
| ZInij | ux | uy | uz |
| Px | 2.61 | 0.00 | -0.00 |
| Py | 0.00 | 2.61 | 0.00 |
| Pz | -0.00 | -0.00 | 0.48 |
| ZOij | ux | uy | uz |
| Px | -2.61 | -0.00 | 0.00 |
| Py | -0.00 | -2.61 | -0.00 |
| Pz | 0.00 | 0.00 | -0.48 |
| ZInij | ux | uy | uz |
| Px | 2.61 | 0.00 | 0.00 |
| Py | 0.00 | 2.61 | -0.00 |
| Pz | 0.00 | 0.00 | 0.48 |
| ZOij | ux | uy | uz |
| Px | -2.61 | -0.00 | -0.00 |
| Py | -0.00 | -2.61 | 0.00 |
| Pz | -0.00 | -0.00 | -0.48 |
| 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] | 2.930 |
| Static interband polarizability at (y) [Å] | 2.930 |
| Static interband polarizability at (z) [Å] | 0.434 |
| Plasma frequency (x) [Å0.5] | 0.000 |
| Plasma frequency (y) [Å0.5] | 0.000 |
| Static polarizability | [Å] |
|---|---|
| Phonons only (x) | 2.26 |
| Phonons only (y) | 2.26 |
| Phonons only (z) | 0.09 |
| Total (phonons + electrons) (x) | 5.18 |
| Total (phonons + electrons) (y) | 5.19 |
| Total (phonons + electrons) (z) | 0.52 |
| Mode | Frequency (1/cm) | Degeneracy |
|---|---|---|
| Mode 1 | 0. | 3 |
| Mode 2 | 39.1 | 2 |
| Mode 3 | 140.1 | 1 |
| Mode 4 | 373. | 1 |
| Mode 5 | 398.1 | 1 |
| Mode 6 | 428.1 | 4 |
| Property | Value |
|---|---|
| The exciton binding energy from the Bethe–Salpeter equation (BSE) [eV]. | 1.06 |
| # | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | In | 1.13 |
| 1 | In | 1.17 |
| 2 | O | -1.15 |
| 3 | O | -1.15 |
| cij (e/Ådim-1) | xx | yy | xy |
| x | -0.00 | -0.00 | 0.03 |
| y | 0.03 | -0.06 | -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 | 2InO-2 |
| Number of atoms | 4 |
| Number of species | 2 |
| Formula | In2O2 |
| Reduced formula | InO |
| Stoichiometry | AB |
| Unit cell area [Å2] | 10.250 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB/InO/In2O2-d14171d2ba1a |
| Old uid | In2O2-d14171d2ba1a |
| Inversion symmetry | No |
| Layer group | p-6m2 |
| Layer group number | 78 |
| Structure origin | original03-18 |
| Band gap [eV] | 0.385 |
| gap_dir | 1.137 |
| gap_dir_nosoc | 1.137 |
| Vacuum level [eV] | 3.937 |
| Fermi level [eV] | -2.313 |
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 0.920 |
| gap_dir_hse | 2.128 |
| vbm_hse | -3.001 |
| cbm_hse | -2.081 |
| Miscellaneous details | |
|---|---|
| Band gap (G₀W₀) [eV] | 1.867 |
| gap_dir_gw | 2.587 |
| vbm_gw | -3.613 |
| cbm_gw | -1.746 |
| E_B | 1.063 |
| Static interband polarizability at (x) [Å] | 2.930 |
| Static interband polarizability at (y) [Å] | 2.930 |
| Static interband polarizability at (z) [Å] | 0.434 |
| Static polarizability (phonons) (x) [Å] | 2.255 |
| Static polarizability (phonons + electrons) (x) [Å] | 5.185 |
| Static polarizability (phonons) (y) [Å] | 2.256 |
| Static polarizability (phonons + electrons) (y) [Å] | 5.185 |
| Static polarizability (phonons) (z) [Å] | 0.091 |
| Static polarizability (phonons + electrons) (z) [Å] | 0.525 |
| Plasma frequency (x) [Å0.5] | 0.000 |
| Plasma frequency (y) [Å0.5] | 0.000 |
| Energy [eV] | -20.335 |
| 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] | 0.208 |
| Heat of formation [eV/atom] | -1.140 |
