| Structure info | |
|---|---|
| Layer group | p-4m2 |
| Layer group number | 59 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.464 |
| Heat of formation [eV/atom] | -3.051 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 4.369 |
| Band gap (HSE06) [eV] | 6.238 |
| Band gap (G₀W₀) [eV] | 7.510 |
| Symmetries | |
|---|---|
| 2D Bravais type | Square (tp) |
| Layer group number | 59 |
| Layer group | p-4m2 |
| Space group number (bulk in AA-stacking) | 115 |
| Space group (bulk in AA-stacking) | P-4m2 |
| Point group | -42m |
| Inversion symmetry | No |
| Structure data | |
|---|---|
| Formula | ZrO2 |
| Stoichiometry | AB2 |
| Number of atoms | 3 |
| Unit cell area [Å2] | 12.113 |
| Thickness [Å] | 1.877 |
| ZrO2 (1ZrO2-2) | |
|---|---|
| Heat of formation [eV/atom] | -3.05 |
| Energy above convex hull [eV/atom] | 0.46 |
| Monolayers from C2DB | |
|---|---|
| ZrO2 (1ZrO2-1) | -3.30 eV/atom |
| Zr4O8 (4ZrO2-1) | -3.14 eV/atom |
| ZrO2, (1ZrO2-2) | -3.05 eV/atom |
| ZrO2 (1ZrO2-3) | -2.75 eV/atom |
| Zr2O6 (2ZrO3-1) | -2.48 eV/atom |
| O2Zr2 (2OZr-1) | -2.23 eV/atom |
| O2Zr2 (2OZr-2) | -2.05 eV/atom |
| O2Zr2 (2OZr-3) | -1.95 eV/atom |
| O2Zr2 (2OZr-4) | -1.81 eV/atom |
| OZr (1OZr-1) | -1.69 eV/atom |
| Minimum eigenvalue of Hessian [eV/Ų] | -0.00 |
| DVB [eV] | xx | yy | xy |
| Γ | 4.38 | 4.37 | 0.00 |
| M | 4.01 | 4.01 | 0.00 |
| X | 4.48 | 7.58 | 0.00 |
| kVBM | 4.38 | 4.37 | 0.00 |
| xx | yy | xy | |
| Band gap [eV] | -1.08 | -1.08 | 0.00 |
| DCB [eV] | xx | yy | xy |
| Γ | 1.09 | 1.09 | 0.00 |
| M | 3.30 | 3.30 | 0.00 |
| X | 2.19 | -4.31 | 0.00 |
| kCBM | 3.30 | 3.30 | 0.00 |
| Cij (N/m) | xx | yy | xy |
| xx | 75.38 | 4.08 | 0.00 |
| yy | 4.08 | 75.38 | 0.00 |
| xy | 0.00 | 0.00 | 8.48 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 8.48 N/m |
| Eigenvalue 1 | 71.30 N/m |
| Eigenvalue 2 | 79.46 N/m |
| cij [e/Å] | xx | yy | xy |
| x | 0.00 | -0.00 | -0.00 |
| y | 0.00 | 0.00 | 0.00 |
| z | -0.05 | 0.05 | -0.00 |
| cijclamped [e/Å] | xx | yy | xy |
| x | -0.00 | 0.00 | -0.00 |
| y | 0.00 | 0.00 | 0.00 |
| z | 0.04 | -0.04 | -0.00 |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 4.369 |
| Direct band gap (PBE) | 4.531 |
| Valence band maximum wrt. vacuum (PBE) | -7.490 |
| Conduction band minimum wrt. vacuum (PBE) | -3.122 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 6.238 |
| Direct band gap (HSE06) | 6.410 |
| Valence band maximum wrt. vacuum (HSE06) | -8.741 |
| Conduction band minimum wrt. vacuum (HSE06) | -2.503 |
| Key values [eV] | |
|---|---|
| Band gap (G₀W₀) | 7.510 |
| Direct band gap (G₀W₀) | 7.510 |
| Valence band maximum wrt. vacuum (G₀W₀) | -9.237 |
| Conduction band minimum wrt. vacuum (G₀W₀) | -1.728 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 1.08 m0 |
| Max eff. mass | ∞ |
| DOS eff. mass | ∞ |
| Crystal coordinates | [0.000, 0.000] |
| Warping parameter | -0.037 |
| Barrier height | > 19.7 meV |
| Distance to barrier | > 0.0181 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 0.82 m0 |
| Max eff. mass | 3.38 m0 |
| DOS eff. mass | 1.67 m0 |
| Crystal coordinates | [0.492, 0.492] |
| Warping parameter | 0.004 |
| Barrier height | 0.0 meV |
| Distance to barrier | 0 Å-1 |
| ZZrij | ux | uy | uz |
| Px | 5.45 | -0.00 | -0.00 |
| Py | -0.00 | 5.45 | 0.00 |
| Pz | -0.00 | -0.00 | 1.09 |
| ZOij | ux | uy | uz |
| Px | -4.45 | 0.00 | 0.00 |
| Py | 0.00 | -1.00 | -0.00 |
| Pz | -0.00 | -0.00 | -0.54 |
| ZOij | ux | uy | uz |
| Px | -1.00 | 0.00 | 0.00 |
| Py | -0.00 | -4.45 | -0.00 |
| Pz | -0.00 | -0.00 | -0.54 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Zr | 2.47 |
| 1 | O | -1.23 |
| 2 | O | -1.23 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 1.048 |
| Interband polarizability (y) [Å] | 1.048 |
| Interband polarizability (z) [Å] | 0.195 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Static polarizability [Å] | |
|---|---|
| Phonons only (x) | 2.29 |
| Phonons only (y) | 2.29 |
| Phonons only (z) | 0.05 |
| Total (phonons + electrons) (x) | 3.34 |
| Total (phonons + electrons) (y) | 3.34 |
| Total (phonons + electrons) (z) | 0.24 |
| Element | Relations |
|---|---|
| xxz | xxz=xzx=-yyz=-yzy |
| Others | 0=xxx=yyy=xxy=xyy=xyz=xzy=xzz=yxx=yxy=yxz=yyx=xyx= yzx=yzz=zxy=zxz=zyx=zyz=zzx=zzy=zzz |
| zxx | zxx=-zyy |
| Element | Relations |
|---|---|
| xxz | xxz=xzx=-yyz=-yzy |
| Others | 0=xxx=yyy=xyx=xyy=xyz=xzy=xzz=yxx=yxy=yxz=yyx=xxy= yzx=yzz=zxy=zxz=zyx=zyz=zzx=zzy=zzz |
| zxx | zxx=-zyy |
| Mode | Frequency (1/cm) | Degeneracy |
|---|---|---|
| Mode 1 | 0. | 3 |
| Mode 2 | 174.3 | 2 |
| Mode 3 | 492.7 | 1 |
| Mode 4 | 569.9 | 2 |
| Mode 5 | 585.2 | 1 |
| Miscellaneous details | |
|---|---|
| Unique ID | 1ZrO2-2 |
| Number of atoms | 3 |
| Number of species | 2 |
| Formula | ZrO2 |
| Reduced formula | ZrO2 |
| Stoichiometry | AB2 |
| Unit cell area [Å2] | 12.113 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB2/ZrO2/ZrO2-da3987f48688 |
| Old uid | ZrO2-da3987f48688 |
| Space group (bulk in AA-stacking) | P-4m2 |
| Space group number (bulk in AA-stacking) | 115 |
| Point group | -42m |
| Inversion symmetry | No |
| Layer group number | 59 |
| Layer group | p-4m2 |
| 2D Bravais type | Square (tp) |
| Thickness [Å] | 1.877 |
| Structure origin | original03-18 |
| Band gap (PBE) [eV] | 4.369 |
| Direct band gap (PBE) [eV] | 4.531 |
| gap_dir_nosoc | 4.569 |
| Vacuum level [eV] | 2.216 |
| Fermi level wrt. vacuum (PBE) [eV] | -5.306 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -7.490 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -3.122 |
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 6.238 |
| Miscellaneous details | |
|---|---|
| Direct band gap (HSE06) [eV] | 6.410 |
| Fermi level wrt. vacuum (HSE) [eV] | -5.622 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -8.741 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -2.503 |
| Band gap (G₀W₀) [eV] | 7.510 |
| Direct band gap (G₀W₀) [eV] | 7.510 |
| Fermi level wrt. vacuum (G₀W₀) [eV] | -5.482 |
| Valence band maximum wrt. vacuum (G₀W₀) [eV] | -9.237 |
| Conduction band minimum wrt. vacuum (G₀W₀) [eV] | -1.728 |
| Interband polarizability (x) [Å] | 1.048 |
| Interband polarizability (y) [Å] | 1.048 |
| Interband polarizability (z) [Å] | 0.195 |
| Static polarizability (phonons) (x) [Å] | 2.291 |
| Static polarizability (phonons + electrons) (x) [Å] | 3.339 |
| Static polarizability (phonons) (y) [Å] | 2.291 |
| Static polarizability (phonons + electrons) (y) [Å] | 3.339 |
| Static polarizability (phonons) (z) [Å] | 0.049 |
| Static polarizability (phonons + electrons) (z) [Å] | 0.244 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Energy [eV] | -26.805 |
| Magnetic | No |
| 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] | 0.464 |
| Heat of formation [eV/atom] | -3.051 |
