| Structure info | |
|---|---|
| Layer group | p3m1 |
| Layer group number | 69 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.413 |
| Heat of formation [eV/atom] | 0.064 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic state | NM |
| Band gap [eV] | 1.119 |
| Band gap (HSE06) [eV] | 1.719 |
| Band gap (G₀W₀) [eV] | 2.490 |
| AsGa (1AsGa-1) | |
|---|---|
| Heat of formation [eV/atom] | 0.06 |
| Energy above convex hull [eV/atom] | 0.41 |
| Cij (N/m) | xx | yy | xy |
| xx | 49.18 | 17.10 | 0.00 |
| yy | 16.89 | 49.13 | 0.00 |
| xy | 0.00 | 0.00 | 32.19 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 32.16 N/m |
| Eigenvalue 1 | 32.19 N/m |
| Eigenvalue 2 | 66.15 N/m |
| Property | Value |
|---|---|
| Minimum eigenvalue of Hessian [eV/Ų] | -0.00 |
| DVB (eV) | xx | yy | xy |
| Γ | -5.16 | -5.11 | 0.00 |
| M | 0.27 | 1.09 | -0.72 |
| K | -0.14 | -0.14 | 0.00 |
| kVBM | -0.14 | -0.14 | 0.00 |
| xx | yy | xy | |
| Band Gap | -12.29 | -12.24 | 0.00 |
| DCB (eV) | xx | yy | xy |
| Γ | -12.43 | -12.38 | 0.00 |
| M | -0.96 | -2.57 | 1.37 |
| K | -0.22 | -0.24 | 0.00 |
| kCBM | -12.43 | -12.38 | 0.00 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 0.63 m0 |
| Max eff. mass | 0.63 m0 |
| DOS eff. mass | 0.63 m0 |
| Crystal coordinates | [0.333, 0.333] |
| Warping parameter | -0.000 |
| Barrier height | > 61.2 meV |
| Distance to barrier | > 0.0178 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 0.07 m0 |
| Max eff. mass | ∞ |
| DOS eff. mass | ∞ |
| Crystal coordinates | [0.002, 0.000] |
| Warping parameter | 0.011 |
| Barrier height | > 418.9 meV |
| Distance to barrier | > 0.0178 Å-1 |
| Property | Value |
|---|---|
| KVP: Band gap (HSE06) [eV] | 1.72 |
| KVP: Direct band gap (HSE06) [eV] | 1.76 |
| Valence band maximum wrt. vacuum level (HSE06) | -5.57 eV |
| Conduction band minimum wrt. vacuum level (HSE06) | -3.85 eV |
| Property | Value |
|---|---|
| Band gap (G₀W₀) [eV] | 2.49 |
| Direct band gap (G₀W₀) [eV] | 2.55 |
| Valence band maximum wrt. vacuum level (G₀W₀) | -6.01 eV |
| Conduction band minimum wrt. vacuum level (G₀W₀) | -3.52 eV |
| ZGaij | ux | uy | uz |
| Px | 3.04 | 0.00 | 0.00 |
| Py | 0.00 | 3.04 | -0.00 |
| Pz | 0.00 | -0.00 | 0.12 |
| ZAsij | ux | uy | uz |
| Px | -3.04 | -0.00 | -0.00 |
| Py | -0.00 | -3.04 | 0.00 |
| Pz | -0.00 | 0.00 | -0.12 |
| Element | Relations |
|---|---|
| xxz | xxz=xzx=yyz=yzy |
| yyy | yyy=-xxy=-yxx=-xyx |
| Others | 0=xxx=xyy=xyz=xzy=xzz=yxy=yxz=yyx=yzx=yzz=zxy=zxz= zyx=zyz=zzx=zzy |
| zxx | zxx=zyy |
| zzz |
| Properties | |
|---|---|
| Static interband polarizability at (x) [Å] | 4.163 |
| Static interband polarizability at (y) [Å] | 4.163 |
| Static interband polarizability at (z) [Å] | 0.236 |
| Plasma frequency (x) [Å0.5] | 0.000 |
| Plasma frequency (y) [Å0.5] | 0.000 |
| Static polarizability | [Å] |
|---|---|
| Phonons only (x) | 0.87 |
| Phonons only (y) | 0.87 |
| Phonons only (z) | 0.01 |
| Total (phonons + electrons) (x) | 5.04 |
| Total (phonons + electrons) (y) | 5.03 |
| Total (phonons + electrons) (z) | 0.24 |
| Mode | Frequency (1/cm) | Degeneracy |
|---|---|---|
| Mode 1 | 0.1 | 3 |
| Mode 2 | 145.4 | 1 |
| Mode 3 | 292.2 | 2 |
| Property | Value |
|---|---|
| The exciton binding energy from the Bethe–Salpeter equation (BSE) [eV]. | 0.40 |
| # | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Ga | 0.61 |
| 1 | As | -0.61 |
| cij (e/Ådim-1) | xx | yy | xy |
| x | 0.00 | 0.00 | 0.02 |
| y | 0.02 | -0.02 | -0.00 |
| z | 0.01 | 0.01 | -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 |
|---|---|
| xxz | xxz=xzx=yyz=yzy |
| yyy | yyy=-xyx=-yxx=-xxy |
| Others | 0=xxx=xyy=xyz=xzy=xzz=yxy=yxz=yyx=yzx=yzz=zxy=zxz= zyx=zyz=zzx=zzy |
| zxx | zxx=zyy |
| zzz |
| Miscellaneous details | |
|---|---|
| Unique ID | 1AsGa-1 |
| Number of atoms | 2 |
| Number of species | 2 |
| Formula | AsGa |
| Reduced formula | AsGa |
| Stoichiometry | AB |
| Unit cell area [Å2] | 14.285 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB/AsGa/AsGa-728f322893fe |
| Old uid | AsGa-728f322893fe |
| Inversion symmetry | No |
| Layer group | p3m1 |
| Layer group number | 69 |
| Structure origin | original03-18 |
| Band gap [eV] | 1.119 |
| gap_dir | 1.119 |
| gap_dir_nosoc | 1.229 |
| Vacuum level [eV] | 1.942 |
| Fermi level [eV] | -2.699 |
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 1.719 |
| gap_dir_hse | 1.756 |
| vbm_hse | -3.626 |
| cbm_hse | -1.907 |
| Miscellaneous details | |
|---|---|
| Band gap (G₀W₀) [eV] | 2.490 |
| gap_dir_gw | 2.552 |
| vbm_gw | -4.072 |
| cbm_gw | -1.582 |
| E_B | 0.398 |
| Static interband polarizability at (x) [Å] | 4.163 |
| Static interband polarizability at (y) [Å] | 4.163 |
| Static interband polarizability at (z) [Å] | 0.236 |
| Static polarizability (phonons) (x) [Å] | 0.873 |
| Static polarizability (phonons + electrons) (x) [Å] | 5.036 |
| Static polarizability (phonons) (y) [Å] | 0.871 |
| Static polarizability (phonons + electrons) (y) [Å] | 5.034 |
| Static polarizability (phonons) (z) [Å] | 0.005 |
| Static polarizability (phonons + electrons) (z) [Å] | 0.241 |
| Plasma frequency (x) [Å0.5] | 0.000 |
| Plasma frequency (y) [Å0.5] | 0.000 |
| Energy [eV] | -7.438 |
| 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] | 0.413 |
| Heat of formation [eV/atom] | 0.064 |
