Structure info | |
---|---|
Layer group | pman |
Layer group number | 42 |
Structure origin | original03-18 |
COD id of parent bulk structure | COD 9013006 |
Stability | |
---|---|
Energy above convex hull [eV/atom] | 0.042 |
Heat of formation [eV/atom] | 0.042 |
Dynamically stable | Yes |
Basic properties | |
---|---|
Magnetic state | NM |
Band gap [eV] | 0.835 |
Band gap (HSE06) [eV] | 1.324 |
Band gap (G₀W₀) [eV] | 1.797 |
Cij (N/m) | xx | yy | xy |
xx | 64.93 | 18.83 | 0.00 |
yy | 18.71 | 16.99 | 0.00 |
xy | 0.00 | 0.00 | 33.86 |
Stiffness tensor eigenvalues | |
Eigenvalue 0 | 10.51 N/m |
Eigenvalue 1 | 33.86 N/m |
Eigenvalue 2 | 71.41 N/m |
Property | Value |
---|---|
Minimum eigenvalue of Hessian [eV/Ų] | -0.00 |
DVB (eV) | xx | yy | xy |
Γ | -1.79 | -3.46 | 0.00 |
X | -0.01 | -0.76 | 0.00 |
S | 0.21 | 2.03 | 0.00 |
Y | -4.56 | -6.01 | 0.00 |
kVBM | -2.65 | -8.29 | 0.00 |
xx | yy | xy | |
Band Gap | 6.53 | 8.78 | -0.00 |
DCB (eV) | xx | yy | xy |
Γ | 3.88 | 0.49 | 0.00 |
X | 1.87 | -2.56 | 0.00 |
S | -1.28 | -4.83 | 0.00 |
Y | -9.22 | -3.69 | 0.00 |
kCBM | 3.88 | 0.49 | 0.00 |
Property (VBM) | Value |
---|---|
Min eff. mass | 0.10 m0 |
Max eff. mass | 0.34 m0 |
DOS eff. mass | 0.18 m0 |
Crystal coordinates | [0.000, 0.368] |
Warping parameter | -0.000 |
Barrier height | > 119.1 meV |
Distance to barrier | > 0.0173 Å-1 |
Property (CBM) | Value |
---|---|
Min eff. mass | 0.21 m0 |
Max eff. mass | 1.19 m0 |
DOS eff. mass | 0.50 m0 |
Crystal coordinates | [0.000, 0.000] |
Warping parameter | 0.003 |
Barrier height | > 35.8 meV |
Distance to barrier | > 0.017 Å-1 |
Property | Value |
---|---|
KVP: Band gap (HSE06) [eV] | 1.32 |
KVP: Direct band gap (HSE06) [eV] | 1.42 |
Valence band maximum wrt. vacuum level (HSE06) | -4.95 eV |
Conduction band minimum wrt. vacuum level (HSE06) | -3.63 eV |
Property | Value |
---|---|
Band gap (G₀W₀) [eV] | 1.80 |
Direct band gap (G₀W₀) [eV] | 1.84 |
Valence band maximum wrt. vacuum level (G₀W₀) | -5.44 eV |
Conduction band minimum wrt. vacuum level (G₀W₀) | -3.65 eV |
ZAsij | ux | uy | uz |
Px | 0.00 | 0.00 | -0.00 |
Py | 0.00 | 0.00 | -0.41 |
Pz | -0.00 | -0.05 | -0.00 |
ZAsij | ux | uy | uz |
Px | 0.00 | -0.00 | -0.00 |
Py | -0.00 | 0.00 | 0.41 |
Pz | 0.00 | 0.05 | -0.00 |
ZAsij | ux | uy | uz |
Px | 0.00 | 0.00 | 0.00 |
Py | 0.00 | 0.00 | -0.41 |
Pz | -0.00 | -0.05 | -0.00 |
ZAsij | ux | uy | uz |
Px | 0.00 | 0.00 | 0.00 |
Py | -0.00 | 0.00 | 0.41 |
Pz | 0.00 | 0.05 | -0.00 |
Properties | |
---|---|
Static interband polarizability at (x) [Å] | 6.357 |
Static interband polarizability at (y) [Å] | 7.486 |
Static interband polarizability at (z) [Å] | 0.378 |
Plasma frequency (x) [Å0.5] | 0.000 |
Plasma frequency (y) [Å0.5] | 0.000 |
Static polarizability | [Å] |
---|---|
Phonons only (x) | 0.00 |
Phonons only (y) | 0.70 |
Phonons only (z) | 0.00 |
Total (phonons + electrons) (x) | 6.36 |
Total (phonons + electrons) (y) | 8.19 |
Total (phonons + electrons) (z) | 0.38 |
Property | Value |
---|---|
The exciton binding energy from the Bethe–Salpeter equation (BSE) [eV]. | 0.57 |
# | Chemical symbol | Charges [|e|] |
---|---|---|
0 | As | -0.00 |
1 | As | 0.00 |
2 | As | -0.00 |
3 | As | 0.00 |
Miscellaneous details | |
---|---|
Unique ID | 4As-1 |
Number of atoms | 4 |
Number of species | 1 |
Formula | As4 |
Reduced formula | As |
Stoichiometry | A |
Unit cell area [Å2] | 17.592 |
Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/A/As/As4-ff6eb167410f |
Magnetic state | NM |
Spin axis | z |
Old uid | As4-ff6eb167410f |
Inversion symmetry | Yes |
Layer group | pman |
Layer group number | 42 |
Structure origin | original03-18 |
Band gap [eV] | 0.835 |
gap_dir | 0.886 |
gap_dir_nosoc | 0.913 |
Vacuum level [eV] | 3.103 |
Fermi level [eV] | -1.145 |
minhessianeig | -0.000 |
Dynamically stable | Yes |
Band gap (HSE06) [eV] | 1.324 |
Miscellaneous details | |
---|---|
gap_dir_hse | 1.420 |
vbm_hse | -1.846 |
cbm_hse | -0.522 |
Band gap (G₀W₀) [eV] | 1.797 |
gap_dir_gw | 1.837 |
vbm_gw | -2.341 |
cbm_gw | -0.544 |
E_B | 0.566 |
Static interband polarizability at (x) [Å] | 6.357 |
Static interband polarizability at (y) [Å] | 7.486 |
Static interband polarizability at (z) [Å] | 0.378 |
Static polarizability (phonons) (x) [Å] | 0.000 |
Static polarizability (phonons + electrons) (x) [Å] | 6.357 |
Static polarizability (phonons) (y) [Å] | 0.700 |
Static polarizability (phonons + electrons) (y) [Å] | 8.185 |
Static polarizability (phonons) (z) [Å] | 0.000 |
Static polarizability (phonons + electrons) (z) [Å] | 0.378 |
Plasma frequency (x) [Å0.5] | 0.000 |
Plasma frequency (y) [Å0.5] | 0.000 |
Energy [eV] | -18.485 |
COD id of parent bulk structure | COD 9013006 |
Energy above convex hull [eV/atom] | 0.042 |
Heat of formation [eV/atom] | 0.042 |