| Structure info | |
|---|---|
| Layer group | p-3m1 |
| Layer group number | 72 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.168 |
| Heat of formation [eV/atom] | -2.307 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic state | NM |
| Band gap [eV] | 0.938 |
| Band gap (HSE06) [eV] | 1.681 |
| CHf2O2 (1CHf2O2-1) | |
|---|---|
| Heat of formation [eV/atom] | -2.31 |
| Energy above convex hull [eV/atom] | 0.17 |
| Monolayers from C2DB | |
|---|---|
| HfO2, (1HfO2-1) | -3.30 eV/atom |
| Hf4O8, (4HfO2-1) | -3.09 eV/atom |
| HfO2, (1HfO2-2) | -3.01 eV/atom |
| HfO2, (1HfO2-3) | -2.75 eV/atom |
| Hf2O6, (2HfO3-1) | -2.46 eV/atom |
| CHf2O2, (1CHf2O2-1) | -2.31 eV/atom |
| Hf2O2, (2HfO-1) | -2.24 eV/atom |
| Hf2O2, (2HfO-2) | -2.14 eV/atom |
| Hf2O2, (2HfO-3) | -1.89 eV/atom |
| C2O2Hf3, (1C2O2Hf3-1) | -1.81 eV/atom |
| O2C3Hf4, (1O2C3Hf4-1) | -1.68 eV/atom |
| Hf2O2, (2HfO-4) | -1.57 eV/atom |
| C3Hf4, (1C3Hf4-1) | -0.53 eV/atom |
| C2Hf3, (1C2Hf3-1) | -0.37 eV/atom |
| C2, (2C-1) | -0.01 eV/atom |
| CHf2, (1CHf2-1) | 0.01 eV/atom |
| C14, (14C-1) | 0.74 eV/atom |
| Cij (N/m) | xx | yy | xy |
| xx | 284.84 | 77.46 | -0.00 |
| yy | 77.26 | 284.77 | -0.00 |
| xy | 0.00 | 0.00 | 208.27 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 207.44 N/m |
| Eigenvalue 1 | 208.27 N/m |
| Eigenvalue 2 | 362.17 N/m |
| Property | Value |
|---|---|
| Minimum eigenvalue of Hessian [eV/Ų] | -0.00 |
| DVB (eV) | xx | yy | xy |
| Γ | 2.70 | 2.68 | -0.00 |
| M | 3.27 | -0.19 | 3.05 |
| K | 6.87 | 6.83 | 0.00 |
| kVBM | 2.70 | 2.68 | -0.00 |
| xx | yy | xy | |
| Band Gap | 3.08 | 4.82 | -1.44 |
| DCB (eV) | xx | yy | xy |
| Γ | 0.61 | 0.36 | -0.00 |
| M | 5.78 | 7.50 | -1.44 |
| K | 0.97 | 0.96 | 0.00 |
| kCBM | 5.78 | 7.50 | -1.44 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 0.33 m0 |
| Max eff. mass | 0.34 m0 |
| DOS eff. mass | 0.33 m0 |
| Crystal coordinates | [-0.000, 0.000] |
| Warping parameter | -0.000 |
| Barrier height | > 195.2 meV |
| Distance to barrier | > 0.022 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 0.24 m0 |
| Max eff. mass | 2.12 m0 |
| DOS eff. mass | 0.72 m0 |
| Crystal coordinates | [0.500, 0.000] |
| Warping parameter | 0.004 |
| Barrier height | > 35.1 meV |
| Distance to barrier | > 0.022 Å-1 |
| Property | Value |
|---|---|
| KVP: Band gap (HSE06) [eV] | 1.68 |
| KVP: Direct band gap (HSE06) [eV] | 2.91 |
| Valence band maximum wrt. vacuum level (HSE06) | -5.84 eV |
| Conduction band minimum wrt. vacuum level (HSE06) | -4.16 eV |
| ZHfij | ux | uy | uz |
| Px | 5.99 | 0.00 | 0.00 |
| Py | 0.00 | 5.99 | -0.00 |
| Pz | -0.00 | -0.00 | 0.84 |
| ZCij | ux | uy | uz |
| Px | -5.05 | 0.00 | -0.00 |
| Py | 0.00 | -5.05 | 0.00 |
| Pz | -0.00 | 0.00 | -0.50 |
| ZOij | ux | uy | uz |
| Px | -3.47 | -0.00 | -0.00 |
| Py | -0.00 | -3.47 | 0.00 |
| Pz | -0.00 | 0.00 | -0.59 |
| ZHfij | ux | uy | uz |
| Px | 5.99 | 0.00 | 0.00 |
| Py | 0.00 | 5.99 | -0.00 |
| Pz | -0.00 | -0.00 | 0.84 |
| ZOij | ux | uy | uz |
| Px | -3.47 | -0.00 | -0.00 |
| Py | -0.00 | -3.47 | 0.00 |
| Pz | -0.00 | 0.00 | -0.59 |
| Properties | |
|---|---|
| Static interband polarizability at (x) [Å] | 4.507 |
| Static interband polarizability at (y) [Å] | 4.507 |
| Static interband polarizability at (z) [Å] | 0.390 |
| Plasma frequency (x) [Å0.5] | 0.000 |
| Plasma frequency (y) [Å0.5] | 0.000 |
| Static polarizability | [Å] |
|---|---|
| Phonons only (x) | 18.69 |
| Phonons only (y) | 18.73 |
| Phonons only (z) | 0.11 |
| Total (phonons + electrons) (x) | 23.20 |
| Total (phonons + electrons) (y) | 23.24 |
| Total (phonons + electrons) (z) | 0.50 |
| Mode | Frequency (1/cm) | Degeneracy |
|---|---|---|
| Mode 1 | 0. | 3 |
| Mode 2 | 84.4 | 2 |
| Mode 3 | 176. | 1 |
| Mode 4 | 303.1 | 2 |
| Mode 5 | 438.7 | 2 |
| Mode 6 | 515.7 | 1 |
| Mode 7 | 519.4 | 3 |
| Mode 8 | 714.6 | 1 |
| # | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Hf | 2.32 |
| 1 | Hf | 2.32 |
| 2 | C | -2.06 |
| 3 | O | -1.29 |
| 4 | O | -1.29 |
| Miscellaneous details | |
|---|---|
| Unique ID | 1CHf2O2-1 |
| Number of atoms | 5 |
| Number of species | 3 |
| Formula | CHf2O2 |
| Reduced formula | CHf2O2 |
| Stoichiometry | AB2C2 |
| Unit cell area [Å2] | 9.300 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB2C2/CHf2O2/CHf2O2-27e68f9f2aef |
| Old uid | CHf2O2-27e68f9f2aef |
| Inversion symmetry | Yes |
| Layer group | p-3m1 |
| Layer group number | 72 |
| Structure origin | original03-18 |
| Band gap [eV] | 0.938 |
| gap_dir | 2.036 |
| gap_dir_nosoc | 2.152 |
| Vacuum level [eV] | 4.979 |
| Fermi level [eV] | 0.100 |
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 1.681 |
| Miscellaneous details | |
|---|---|
| gap_dir_hse | 2.911 |
| vbm_hse | -0.859 |
| cbm_hse | 0.822 |
| Static interband polarizability at (x) [Å] | 4.507 |
| Static interband polarizability at (y) [Å] | 4.507 |
| Static interband polarizability at (z) [Å] | 0.390 |
| Static polarizability (phonons) (x) [Å] | 18.695 |
| Static polarizability (phonons + electrons) (x) [Å] | 23.202 |
| Static polarizability (phonons) (y) [Å] | 18.730 |
| Static polarizability (phonons + electrons) (y) [Å] | 23.236 |
| Static polarizability (phonons) (z) [Å] | 0.106 |
| Static polarizability (phonons + electrons) (z) [Å] | 0.496 |
| Plasma frequency (x) [Å0.5] | 0.000 |
| Plasma frequency (y) [Å0.5] | 0.000 |
| Energy [eV] | -46.017 |
| 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] | 0.168 |
| Heat of formation [eV/atom] | -2.307 |
