| Structure info | |
|---|---|
| Layer group | p3m1 |
| Layer group number | 69 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.447 |
| Heat of formation [eV/atom] | 0.053 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic state | NM |
| Band gap [eV] | 1.583 |
| Band gap (HSE06) [eV] | 2.369 |
| Band gap (G₀W₀) [eV] | 3.273 |
| GaP (1GaP-1) | |
|---|---|
| Heat of formation [eV/atom] | 0.05 |
| Energy above convex hull [eV/atom] | 0.45 |
| Cij (N/m) | xx | yy | xy |
| xx | 61.22 | 21.85 | 0.00 |
| yy | 21.32 | 60.89 | 0.00 |
| xy | -0.00 | 0.00 | 40.22 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 39.47 N/m |
| Eigenvalue 1 | 40.22 N/m |
| Eigenvalue 2 | 82.64 N/m |
| Property | Value |
|---|---|
| Minimum eigenvalue of Hessian [eV/Ų] | -0.00 |
| DVB (eV) | xx | yy | xy |
| Γ | -5.83 | -5.69 | -0.00 |
| M | 0.22 | 1.47 | -1.11 |
| K | -0.13 | -0.13 | -0.00 |
| kVBM | -0.13 | -0.13 | -0.00 |
| xx | yy | xy | |
| Band Gap | -14.58 | -14.54 | 0.00 |
| DCB (eV) | xx | yy | xy |
| Γ | -14.71 | -14.66 | 0.00 |
| M | -0.52 | -3.66 | 2.68 |
| K | 0.54 | 0.50 | -0.00 |
| kCBM | -14.71 | -14.66 | 0.00 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 0.67 m0 |
| Max eff. mass | 0.67 m0 |
| DOS eff. mass | 0.67 m0 |
| Crystal coordinates | [0.333, 0.333] |
| Warping parameter | -0.000 |
| Barrier height | > 60.9 meV |
| Distance to barrier | > 0.0184 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 0.11 m0 |
| Max eff. mass | ∞ |
| DOS eff. mass | ∞ |
| Crystal coordinates | [0.000, 0.000] |
| Warping parameter | 0.023 |
| Barrier height | > 371.8 meV |
| Distance to barrier | > 0.0184 Å-1 |
| Property | Value |
|---|---|
| KVP: Band gap (HSE06) [eV] | 2.37 |
| KVP: Direct band gap (HSE06) [eV] | 2.78 |
| Valence band maximum wrt. vacuum level (HSE06) | -5.80 eV |
| Conduction band minimum wrt. vacuum level (HSE06) | -3.43 eV |
| Property | Value |
|---|---|
| Band gap (G₀W₀) [eV] | 3.27 |
| Direct band gap (G₀W₀) [eV] | 3.69 |
| Valence band maximum wrt. vacuum level (G₀W₀) | -6.37 eV |
| Conduction band minimum wrt. vacuum level (G₀W₀) | -3.10 eV |
| ZGaij | ux | uy | uz |
| Px | 3.09 | -0.00 | -0.00 |
| Py | -0.00 | 3.09 | 0.00 |
| Pz | 0.00 | 0.00 | 0.16 |
| ZPij | ux | uy | uz |
| Px | -3.09 | 0.00 | 0.00 |
| Py | 0.00 | -3.09 | -0.00 |
| Pz | -0.00 | -0.00 | -0.16 |
| 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] | 3.004 |
| Static interband polarizability at (y) [Å] | 3.004 |
| Static interband polarizability at (z) [Å] | 0.224 |
| Plasma frequency (x) [Å0.5] | 0.000 |
| Plasma frequency (y) [Å0.5] | 0.000 |
| Static polarizability | [Å] |
|---|---|
| Phonons only (x) | 0.77 |
| Phonons only (y) | 0.77 |
| Phonons only (z) | 0.02 |
| Total (phonons + electrons) (x) | 3.77 |
| Total (phonons + electrons) (y) | 3.77 |
| Total (phonons + electrons) (z) | 0.24 |
| Mode | Frequency (1/cm) | Degeneracy |
|---|---|---|
| Mode 1 | 0.1 | 3 |
| Mode 2 | 135.6 | 1 |
| Mode 3 | 424.6 | 2 |
| Property | Value |
|---|---|
| The exciton binding energy from the Bethe–Salpeter equation (BSE) [eV]. | 0.91 |
| # | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Ga | 0.81 |
| 1 | P | -0.81 |
| cij (e/Ådim-1) | xx | yy | xy |
| x | 0.00 | 0.00 | 0.02 |
| y | 0.02 | -0.01 | 0.00 |
| z | 0.02 | 0.02 | -0.00 |
| cclampedij (e/Ådim-1) | xx | yy | xy |
| x | 0.00 | 0.00 | 0.19 |
| y | 0.19 | -0.19 | 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 | 1GaP-1 |
| Number of atoms | 2 |
| Number of species | 2 |
| Formula | GaP |
| Reduced formula | GaP |
| Stoichiometry | AB |
| Unit cell area [Å2] | 13.345 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB/GaP/GaP-d467820f3f04 |
| Old uid | GaP-d467820f3f04 |
| Inversion symmetry | No |
| Layer group | p3m1 |
| Layer group number | 69 |
| Structure origin | original03-18 |
| Band gap [eV] | 1.583 |
| gap_dir | 1.985 |
| gap_dir_nosoc | 2.024 |
| Vacuum level [eV] | 1.955 |
| Fermi level [eV] | -2.598 |
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 2.369 |
| gap_dir_hse | 2.784 |
| vbm_hse | -3.841 |
| cbm_hse | -1.472 |
| Miscellaneous details | |
|---|---|
| Band gap (G₀W₀) [eV] | 3.273 |
| gap_dir_gw | 3.692 |
| vbm_gw | -4.418 |
| cbm_gw | -1.145 |
| E_B | 0.908 |
| Static interband polarizability at (x) [Å] | 3.004 |
| Static interband polarizability at (y) [Å] | 3.004 |
| Static interband polarizability at (z) [Å] | 0.224 |
| Static polarizability (phonons) (x) [Å] | 0.766 |
| Static polarizability (phonons + electrons) (x) [Å] | 3.770 |
| Static polarizability (phonons) (y) [Å] | 0.766 |
| Static polarizability (phonons + electrons) (y) [Å] | 3.770 |
| Static polarizability (phonons) (z) [Å] | 0.017 |
| Static polarizability (phonons + electrons) (z) [Å] | 0.241 |
| Plasma frequency (x) [Å0.5] | 0.000 |
| Plasma frequency (y) [Å0.5] | 0.000 |
| Energy [eV] | -8.162 |
| 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] | 0.447 |
| Heat of formation [eV/atom] | 0.053 |
