| Structure info | |
|---|---|
| Layer group | p3m1 |
| Layer group number | 69 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.198 |
| Heat of formation [eV/atom] | -0.224 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic state | NM |
| Band gap [eV] | 0.930 |
| Band gap (HSE06) [eV] | 1.500 |
| Band gap (G₀W₀) [eV] | 2.059 |
| PbTe (1PbTe-1) | |
|---|---|
| Heat of formation [eV/atom] | -0.22 |
| Energy above convex hull [eV/atom] | 0.20 |
| Monolayers from C2DB | |
|---|---|
| Pb2Te2, (2PbTe-1) | -0.35 eV/atom |
| Pb6Te6, (6PbTe-1) | -0.34 eV/atom |
| Pb2Te2, (2PbTe-2) | -0.25 eV/atom |
| PbTe, (1PbTe-1) | -0.22 eV/atom |
| Pb2Te2, (2PbTe-3) | -0.16 eV/atom |
| Pb2Te4, (2PbTe2-1) | -0.10 eV/atom |
| Pb2Te6, (2PbTe3-1) | -0.08 eV/atom |
| Pb2Te6, (2PbTe3-2) | -0.08 eV/atom |
| Pb2Te2, (2PbTe-4) | 0.01 eV/atom |
| Pb2Te2, (2PbTe-5) | 0.06 eV/atom |
| PbTe2, (1PbTe2-1) | 0.10 eV/atom |
| PbTe2, (1PbTe2-2) | 0.13 eV/atom |
| PbTe2, (1PbTe2-3) | 0.14 eV/atom |
| Te2, (2Te-1) | 0.16 eV/atom |
| Te2, (2Te-2) | 0.29 eV/atom |
| Cij (N/m) | xx | yy | xy |
| xx | 17.37 | 3.16 | -0.04 |
| yy | 3.14 | 17.35 | -0.05 |
| xy | 0.00 | 0.00 | 13.11 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 13.11 N/m |
| Eigenvalue 1 | 14.21 N/m |
| Eigenvalue 2 | 20.51 N/m |
| Property | Value |
|---|---|
| Minimum eigenvalue of Hessian [eV/Ų] | -0.00 |
| DVB (eV) | xx | yy | xy |
| Γ | -4.06 | -4.08 | -0.04 |
| M | 1.00 | -0.78 | 1.38 |
| K | 1.44 | 1.40 | -0.02 |
| kVBM | -4.06 | -4.08 | -0.04 |
| xx | yy | xy | |
| Band Gap | -0.74 | -0.77 | 0.01 |
| DCB (eV) | xx | yy | xy |
| Γ | -4.81 | -4.85 | -0.03 |
| M | 0.39 | -2.79 | 2.83 |
| K | 2.93 | 2.88 | -0.02 |
| kCBM | -4.81 | -4.85 | -0.03 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 0.23 m0 |
| Max eff. mass | 0.24 m0 |
| DOS eff. mass | 0.23 m0 |
| Crystal coordinates | [0.000, 0.000] |
| Warping parameter | -0.000 |
| Barrier height | > 124.2 meV |
| Distance to barrier | > 0.0223 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 0.23 m0 |
| Max eff. mass | 0.25 m0 |
| DOS eff. mass | 0.24 m0 |
| Crystal coordinates | [0.000, 0.000] |
| Warping parameter | 0.000 |
| Barrier height | > 310.7 meV |
| Distance to barrier | > 0.0223 Å-1 |
| Property | Value |
|---|---|
| KVP: Band gap (HSE06) [eV] | 1.50 |
| KVP: Direct band gap (HSE06) [eV] | 1.50 |
| Valence band maximum wrt. vacuum level (HSE06) | -4.99 eV |
| Conduction band minimum wrt. vacuum level (HSE06) | -3.49 eV |
| Property | Value |
|---|---|
| Band gap (G₀W₀) [eV] | 2.06 |
| Direct band gap (G₀W₀) [eV] | 2.06 |
| Valence band maximum wrt. vacuum level (G₀W₀) | -5.52 eV |
| Conduction band minimum wrt. vacuum level (G₀W₀) | -3.46 eV |
| ZPbij | ux | uy | uz |
| Px | 2.16 | 0.00 | -0.00 |
| Py | -0.00 | 2.16 | 0.00 |
| Pz | 0.00 | -0.00 | 0.12 |
| ZTeij | ux | uy | uz |
| Px | -2.16 | -0.00 | 0.00 |
| Py | -0.00 | -2.16 | -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] | 3.531 |
| Static interband polarizability at (y) [Å] | 3.531 |
| Static interband polarizability at (z) [Å] | 0.331 |
| Plasma frequency (x) [Å0.5] | 0.000 |
| Plasma frequency (y) [Å0.5] | 0.000 |
| Static polarizability | [Å] |
|---|---|
| Phonons only (x) | 1.18 |
| Phonons only (y) | 1.18 |
| Phonons only (z) | 0.00 |
| Total (phonons + electrons) (x) | 4.71 |
| Total (phonons + electrons) (y) | 4.71 |
| Total (phonons + electrons) (z) | 0.33 |
| Mode | Frequency (1/cm) | Degeneracy |
|---|---|---|
| Mode 1 | 0. | 3 |
| Mode 2 | 116.6 | 2 |
| Mode 3 | 153.5 | 1 |
| # | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Pb | 0.45 |
| 1 | Te | -0.45 |
| cij (e/Ådim-1) | xx | yy | xy |
| x | 0.00 | 0.00 | -0.08 |
| y | -0.11 | 0.11 | -0.00 |
| z | 0.02 | 0.02 | -0.00 |
| cclampedij (e/Ådim-1) | xx | yy | xy |
| x | 0.00 | 0.00 | -0.17 |
| y | -0.17 | 0.17 | 0.00 |
| z | 0.03 | 0.03 | -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 | 1PbTe-1 |
| Number of atoms | 2 |
| Number of species | 2 |
| Formula | PbTe |
| Reduced formula | PbTe |
| Stoichiometry | AB |
| Unit cell area [Å2] | 16.191 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB/PbTe/PbTe-3bc08d486d65 |
| Old uid | PbTe-3bc08d486d65 |
| Inversion symmetry | No |
| Layer group | p3m1 |
| Layer group number | 69 |
| Structure origin | original03-18 |
| Band gap [eV] | 0.930 |
| gap_dir | 0.930 |
| gap_dir_nosoc | 1.639 |
| Vacuum level [eV] | 2.554 |
| Fermi level [eV] | -1.617 |
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 1.500 |
| gap_dir_hse | 1.500 |
| vbm_hse | -2.432 |
| Miscellaneous details | |
|---|---|
| cbm_hse | -0.932 |
| Band gap (G₀W₀) [eV] | 2.059 |
| gap_dir_gw | 2.059 |
| vbm_gw | -2.965 |
| cbm_gw | -0.906 |
| Static interband polarizability at (x) [Å] | 3.531 |
| Static interband polarizability at (y) [Å] | 3.531 |
| Static interband polarizability at (z) [Å] | 0.331 |
| Static polarizability (phonons) (x) [Å] | 1.175 |
| Static polarizability (phonons + electrons) (x) [Å] | 4.707 |
| Static polarizability (phonons) (y) [Å] | 1.175 |
| Static polarizability (phonons + electrons) (y) [Å] | 4.706 |
| Static polarizability (phonons) (z) [Å] | 0.002 |
| Static polarizability (phonons + electrons) (z) [Å] | 0.333 |
| Plasma frequency (x) [Å0.5] | 0.000 |
| Plasma frequency (y) [Å0.5] | 0.000 |
| Energy [eV] | -7.410 |
| 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] | 0.198 |
| Heat of formation [eV/atom] | -0.224 |
