| Structure info | |
|---|---|
| Layer group | p-3m1 |
| Layer group number | 72 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.217 |
| Heat of formation [eV/atom] | -3.299 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 4.448 |
| Band gap (HSE06) [eV] | 6.508 |
| Band gap (G₀W₀) [eV] | 7.722 |
| Symmetries | |
|---|---|
| 2D Bravais type | Hexagonal (hp) |
| Layer group number | 72 |
| Layer group | p-3m1 |
| Space group number (bulk in AA-stacking) | 164 |
| Space group (bulk in AA-stacking) | P-3m1 |
| Point group | -3m |
| Inversion symmetry | Yes |
| Structure data | |
|---|---|
| Formula | ZrO2 |
| Stoichiometry | AB2 |
| Number of atoms | 3 |
| Unit cell area [Å2] | 9.254 |
| Thickness [Å] | 1.923 |
| ZrO2 (1ZrO2-1) | |
|---|---|
| Heat of formation [eV/atom] | -3.30 |
| Energy above convex hull [eV/atom] | 0.22 |
| 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 | 4.73 | 4.73 | 0.00 |
| M | 5.38 | 7.03 | -1.44 |
| K | 4.63 | 4.66 | 0.00 |
| kVBM | 4.63 | 5.72 | 0.00 |
| xx | yy | xy | |
| Band gap [eV] | -6.70 | -7.77 | -0.00 |
| DCB [eV] | xx | yy | xy |
| Γ | 0.80 | 0.71 | 0.00 |
| M | 4.24 | 3.70 | 0.48 |
| K | -2.07 | -2.05 | 0.00 |
| kCBM | -2.07 | -2.05 | 0.00 |
| Cij (N/m) | xx | yy | xy |
| xx | 160.89 | 37.92 | -0.00 |
| yy | 38.07 | 160.51 | -0.00 |
| xy | 0.00 | 0.00 | 122.42 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 122.42 N/m |
| Eigenvalue 1 | 122.71 N/m |
| Eigenvalue 2 | 198.70 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 4.448 |
| Direct band gap (PBE) | 4.689 |
| Valence band maximum wrt. vacuum (PBE) | -7.819 |
| Conduction band minimum wrt. vacuum (PBE) | -3.371 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 6.508 |
| Direct band gap (HSE06) | 6.692 |
| Valence band maximum wrt. vacuum (HSE06) | -9.051 |
| Conduction band minimum wrt. vacuum (HSE06) | -2.542 |
| Key values [eV] | |
|---|---|
| Band gap (G₀W₀) | 7.722 |
| Direct band gap (G₀W₀) | 7.947 |
| Valence band maximum wrt. vacuum (G₀W₀) | -9.429 |
| Conduction band minimum wrt. vacuum (G₀W₀) | -1.707 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 1.22 m0 |
| Max eff. mass | 3.01 m0 |
| DOS eff. mass | 1.91 m0 |
| Crystal coordinates | [0.172, 0.172] |
| Warping parameter | -0.001 |
| Barrier height | > 22.8 meV |
| Distance to barrier | > 0.0221 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 1.38 m0 |
| Max eff. mass | 1.38 m0 |
| DOS eff. mass | 1.38 m0 |
| Crystal coordinates | [0.333, 0.333] |
| Warping parameter | 0.000 |
| Barrier height | > 43.5 meV |
| Distance to barrier | > 0.0221 Å-1 |
| ZZrij | ux | uy | uz |
| Px | 6.27 | 0.00 | 0.00 |
| Py | 0.00 | 6.27 | -0.00 |
| Pz | -0.00 | -0.00 | 1.09 |
| ZOij | ux | uy | uz |
| Px | -3.14 | -0.00 | -0.00 |
| Py | -0.00 | -3.14 | 0.00 |
| Pz | 0.00 | 0.00 | -0.55 |
| ZOij | ux | uy | uz |
| Px | -3.14 | -0.00 | -0.00 |
| Py | -0.00 | -3.14 | 0.00 |
| Pz | 0.00 | 0.00 | -0.55 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Zr | 2.56 |
| 1 | O | -1.28 |
| 2 | O | -1.28 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 1.402 |
| Interband polarizability (y) [Å] | 1.402 |
| Interband polarizability (z) [Å] | 0.215 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Static polarizability [Å] | |
|---|---|
| Phonons only (x) | 10.75 |
| Phonons only (y) | 10.90 |
| Phonons only (z) | 0.07 |
| Total (phonons + electrons) (x) | 12.15 |
| Total (phonons + electrons) (y) | 12.30 |
| Total (phonons + electrons) (z) | 0.29 |
| Exciton binding energy (BSE) [eV] | 2.10 |
| Mode | Frequency (1/cm) | Degeneracy |
|---|---|---|
| Mode 1 | 0. | 3 |
| Mode 2 | 293.1 | 2 |
| Mode 3 | 512.5 | 2 |
| Mode 4 | 537. | 1 |
| Mode 5 | 557.3 | 1 |
| Miscellaneous details | |
|---|---|
| Unique ID | 1ZrO2-1 |
| Number of atoms | 3 |
| Number of species | 2 |
| Formula | ZrO2 |
| Reduced formula | ZrO2 |
| Stoichiometry | AB2 |
| Unit cell area [Å2] | 9.254 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB2/ZrO2/ZrO2-f09f2879d995 |
| Old uid | ZrO2-f09f2879d995 |
| Space group (bulk in AA-stacking) | P-3m1 |
| Space group number (bulk in AA-stacking) | 164 |
| Point group | -3m |
| Inversion symmetry | Yes |
| Layer group number | 72 |
| Layer group | p-3m1 |
| 2D Bravais type | Hexagonal (hp) |
| Thickness [Å] | 1.923 |
| Structure origin | original03-18 |
| Band gap (PBE) [eV] | 4.448 |
| Direct band gap (PBE) [eV] | 4.689 |
| gap_dir_nosoc | 4.725 |
| Vacuum level [eV] | 3.182 |
| Fermi level wrt. vacuum (PBE) [eV] | -5.595 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -7.819 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -3.371 |
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 6.508 |
| Miscellaneous details | |
|---|---|
| Direct band gap (HSE06) [eV] | 6.692 |
| Fermi level wrt. vacuum (HSE) [eV] | -4.712 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -9.051 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -2.542 |
| Band gap (G₀W₀) [eV] | 7.722 |
| Direct band gap (G₀W₀) [eV] | 7.947 |
| Fermi level wrt. vacuum (G₀W₀) [eV] | -5.568 |
| Valence band maximum wrt. vacuum (G₀W₀) [eV] | -9.429 |
| Conduction band minimum wrt. vacuum (G₀W₀) [eV] | -1.707 |
| E_B | 2.104 |
| Interband polarizability (x) [Å] | 1.402 |
| Interband polarizability (y) [Å] | 1.402 |
| Interband polarizability (z) [Å] | 0.215 |
| Static polarizability (phonons) (x) [Å] | 10.745 |
| Static polarizability (phonons + electrons) (x) [Å] | 12.147 |
| Static polarizability (phonons) (y) [Å] | 10.896 |
| Static polarizability (phonons + electrons) (y) [Å] | 12.298 |
| Static polarizability (phonons) (z) [Å] | 0.075 |
| Static polarizability (phonons + electrons) (z) [Å] | 0.290 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Energy [eV] | -27.548 |
| 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] | 0.217 |
| Heat of formation [eV/atom] | -3.299 |
