Structure info | |
---|---|
Layer group | p3m1 |
Layer group number | 69 |
Structure origin | original03-18 |
Stability | |
---|---|
Energy above convex hull [eV/atom] | 0.087 |
Heat of formation [eV/atom] | -0.006 |
Dynamically stable | Yes |
Basic properties | |
---|---|
Magnetic | No |
Band gap (PBE) [eV] | 1.474 |
Band gap (HSE06) [eV] | 1.994 |
Band gap (G₀W₀) [eV] | 2.647 |
Symmetries | |
---|---|
2D Bravais type | Hexagonal (hp) |
Layer group number | 69 |
Layer group | p3m1 |
Space group number (bulk in AA-stacking) | 156 |
Space group (bulk in AA-stacking) | P3m1 |
Point group | 3m |
Inversion symmetry | No |
Structure data | |
---|---|
Formula | TeGe |
Stoichiometry | AB |
Number of atoms | 2 |
Unit cell area [Å2] | 13.467 |
Thickness [Å] | 1.560 |
GeTe (1GeTe-1) | |
---|---|
Heat of formation [eV/atom] | -0.01 |
Energy above convex hull [eV/atom] | 0.09 |
Monolayers from C2DB | |
---|---|
Ge2Te2 (2GeTe-1) | -0.04 eV/atom |
GeTe, (1GeTe-1) | -0.01 eV/atom |
Ge2Te2 (2GeTe-2) | -0.00 eV/atom |
GeTe2 (1GeTe2-1) | 0.07 eV/atom |
GeTe2 (1GeTe2-2) | 0.08 eV/atom |
Ge2Te4 (2GeTe2-1) | 0.14 eV/atom |
Te2 (2Te-1) | 0.16 eV/atom |
GeTe2 (1GeTe2-3) | 0.20 eV/atom |
Ge2Te4 (2GeTe2-2) | 0.27 eV/atom |
Te2 (2Te-2) | 0.29 eV/atom |
Ge2Te2 (2GeTe-3) | 0.38 eV/atom |
Ge2 (2Ge-1) | 0.48 eV/atom |
Ge2 (2Ge-2) | 0.49 eV/atom |
Minimum eigenvalue of Hessian [eV/Ų] | -0.00 |
DVB [eV] | xx | yy | xy |
Γ | -5.44 | -5.43 | -0.00 |
M | 1.38 | 0.28 | 0.81 |
K | 1.31 | 1.31 | 0.00 |
kVBM | -5.44 | -5.43 | -0.00 |
xx | yy | xy | |
Band gap [eV] | 6.86 | 3.22 | -3.25 |
DCB [eV] | xx | yy | xy |
Γ | -7.75 | -7.76 | -0.00 |
M | 0.07 | -4.93 | 4.44 |
K | 2.80 | 2.80 | 0.00 |
kCBM | 1.42 | -2.20 | -3.25 |
Cij (N/m) | xx | yy | xy |
xx | 29.84 | 5.25 | -0.00 |
yy | 5.23 | 29.81 | -0.00 |
xy | 0.00 | 0.00 | 23.74 |
Stiffness tensor eigenvalues | |
Eigenvalue 0 | 23.74 N/m |
Eigenvalue 1 | 24.59 N/m |
Eigenvalue 2 | 35.07 N/m |
cij [e/Å] | xx | yy | xy |
x | 0.00 | 0.00 | -0.09 |
y | -0.11 | 0.11 | -0.00 |
z | 0.02 | 0.02 | -0.00 |
cijclamped [e/Å] | xx | yy | xy |
x | -0.00 | -0.00 | -0.15 |
y | -0.15 | 0.15 | 0.00 |
z | 0.02 | 0.02 | -0.00 |
Key values [eV] | |
---|---|
Band gap (PBE) | 1.474 |
Direct band gap (PBE) | 1.671 |
Valence band maximum wrt. vacuum (PBE) | -4.954 |
Conduction band minimum wrt. vacuum (PBE) | -3.480 |
Key values [eV] | |
---|---|
Band gap (HSE06) | 1.994 |
Direct band gap (HSE06) | 2.293 |
Valence band maximum wrt. vacuum (HSE06) | -5.273 |
Conduction band minimum wrt. vacuum (HSE06) | -3.278 |
Key values [eV] | |
---|---|
Band gap (G₀W₀) | 2.647 |
Direct band gap (G₀W₀) | 2.969 |
Valence band maximum wrt. vacuum (G₀W₀) | -5.812 |
Conduction band minimum wrt. vacuum (G₀W₀) | -3.165 |
Property (VBM) | Value |
---|---|
Min eff. mass | 0.20 m0 |
Max eff. mass | 0.21 m0 |
DOS eff. mass | 0.20 m0 |
Crystal coordinates | [-0.000, -0.000] |
Warping parameter | -0.001 |
Barrier height | > 171.7 meV |
Distance to barrier | > 0.0183 Å-1 |
Property (CBM) | Value |
---|---|
Min eff. mass | 0.20 m0 |
Max eff. mass | 0.50 m0 |
DOS eff. mass | 0.31 m0 |
Crystal coordinates | [0.309, 0.000] |
Warping parameter | 0.000 |
Barrier height | > 83.7 meV |
Distance to barrier | > 0.0184 Å-1 |
ZGeij | ux | uy | uz |
Px | 1.62 | -0.00 | -0.00 |
Py | -0.00 | 1.62 | 0.00 |
Pz | -0.00 | -0.00 | 0.13 |
ZTeij | ux | uy | uz |
Px | -1.62 | 0.00 | 0.00 |
Py | -0.00 | -1.62 | -0.00 |
Pz | -0.00 | -0.00 | -0.13 |
Atom No. | Chemical symbol | Charges [|e|] |
---|---|---|
0 | Ge | 0.33 |
1 | Te | -0.33 |
Properties | |
---|---|
Interband polarizability (x) [Å] | 3.837 |
Interband polarizability (y) [Å] | 3.837 |
Interband polarizability (z) [Å] | 0.318 |
Plasma frequency (x) [eV Å0.5] | 0.000 |
Plasma frequency (y) [eV Å0.5] | 0.000 |
Static polarizability [Å] | |
---|---|
Phonons only (x) | 0.60 |
Phonons only (y) | 0.60 |
Phonons only (z) | 0.00 |
Total (phonons + electrons) (x) | 4.44 |
Total (phonons + electrons) (y) | 4.44 |
Total (phonons + electrons) (z) | 0.32 |
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 |
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 |
Mode | Frequency (1/cm) | Degeneracy |
---|---|---|
Mode 1 | 0. | 3 |
Mode 2 | 173.4 | 2 |
Mode 3 | 231.7 | 1 |
Miscellaneous details | |
---|---|
Unique ID | 1GeTe-1 |
Number of atoms | 2 |
Number of species | 2 |
Formula | TeGe |
Reduced formula | TeGe |
Stoichiometry | AB |
Unit cell area [Å2] | 13.467 |
Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB/GeTe/GeTe-eadd37f03ca5 |
Old uid | GeTe-eadd37f03ca5 |
Space group (bulk in AA-stacking) | P3m1 |
Space group number (bulk in AA-stacking) | 156 |
Point group | 3m |
Inversion symmetry | No |
Layer group number | 69 |
Layer group | p3m1 |
2D Bravais type | Hexagonal (hp) |
Thickness [Å] | 1.560 |
Structure origin | original03-18 |
Band gap (PBE) [eV] | 1.474 |
Direct band gap (PBE) [eV] | 1.671 |
gap_dir_nosoc | 1.985 |
Vacuum level [eV] | 2.628 |
Fermi level wrt. vacuum (PBE) [eV] | -4.217 |
Valence band maximum wrt. vacuum (PBE) [eV] | -4.954 |
Conduction band minimum wrt. vacuum (PBE) [eV] | -3.480 |
minhessianeig | -0.000 |
Dynamically stable | Yes |
Band gap (HSE06) [eV] | 1.994 |
Miscellaneous details | |
---|---|
Direct band gap (HSE06) [eV] | 2.293 |
Fermi level wrt. vacuum (HSE) [eV] | -4.352 |
Valence band maximum wrt. vacuum (HSE06) [eV] | -5.273 |
Conduction band minimum wrt. vacuum (HSE06) [eV] | -3.278 |
Band gap (G₀W₀) [eV] | 2.647 |
Direct band gap (G₀W₀) [eV] | 2.969 |
Fermi level wrt. vacuum (G₀W₀) [eV] | -4.526 |
Valence band maximum wrt. vacuum (G₀W₀) [eV] | -5.812 |
Conduction band minimum wrt. vacuum (G₀W₀) [eV] | -3.165 |
Interband polarizability (x) [Å] | 3.837 |
Interband polarizability (y) [Å] | 3.837 |
Interband polarizability (z) [Å] | 0.318 |
Static polarizability (phonons) (x) [Å] | 0.599 |
Static polarizability (phonons + electrons) (x) [Å] | 4.436 |
Static polarizability (phonons) (y) [Å] | 0.599 |
Static polarizability (phonons + electrons) (y) [Å] | 4.436 |
Static polarizability (phonons) (z) [Å] | 0.002 |
Static polarizability (phonons + electrons) (z) [Å] | 0.320 |
Plasma frequency (x) [eV Å0.5] | 0.000 |
Plasma frequency (y) [eV Å0.5] | 0.000 |
Energy [eV] | -7.733 |
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] | 0.087 |
Heat of formation [eV/atom] | -0.006 |