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Structure info
Layer group pm2_1n
Layer group number 32
Structure origin original03-18
ICSD id of parent bulk structure ICSD 638005
Stability
Energy above convex hull [eV/atom] 0.054
Heat of formation [eV/atom] -0.039
Dynamically stable Yes
Basic properties
Magnetic state NM
Band gap [eV] 0.815
Band gap (HSE06) [eV] 1.103
Band gap (G₀W₀) [eV] 1.286
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 4.376 -0.000 0.000 Yes
2 -0.000 4.230 0.000 Yes
3 -0.000 0.000 17.110 No
Lengths [Å] 4.376 4.230 17.110
Angles [°] 90.000 90.000 90.000

Ge2Te2 (2GeTe-1)
Heat of formation [eV/atom] -0.04
Energy above convex hull [eV/atom] 0.05
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
Bulk crystals from OQMD123
GeTe -0.09 eV/atom
Ge2 0.00 eV/atom
Te3 0.00 eV/atom

Cij (N/m) xx yy xy
xx 23.97 13.54 0.01
yy 15.00 47.74 0.01
xy 0.00 -0.00 49.01
Stiffness tensor eigenvalues
Eigenvalue 0 17.30 N/m
Eigenvalue 1 49.01 N/m
Eigenvalue 2 54.41 N/m

AB/2GeTe/1/phonon_bs.png
Property Value
Minimum eigenvalue of Hessian [eV/Ų] -0.00

DVB (eV) xx yy xy
Γ 2.11 1.79 0.00
X -2.02 -9.84 0.00
S 2.64 0.88 -0.20
Y -7.99 -0.43 0.00
kVBM -3.22 -10.40 0.00
xx yy xy
Band Gap 2.46 13.68 -0.00
DCB (eV) xx yy xy
Γ -3.46 -1.88 0.00
X 3.76 -5.59 0.00
S -3.60 -0.34 -0.34
Y -0.37 3.07 -0.00
kCBM -0.76 3.28 -0.00

DOS BZ

VBM
Property (VBM) Value
Min eff. mass 0.06 m0
Max eff. mass 0.14 m0
DOS eff. mass 0.09 m0
Crystal coordinates [-0.378, -0.024]
Warping parameter -0.002
Barrier height 0.0 meV
Distance to barrier 0 Å-1
CBM
Property (CBM) Value
Min eff. mass 0.05 m0
Max eff. mass 0.23 m0
DOS eff. mass 0.11 m0
Crystal coordinates [-0.000, -0.407]
Warping parameter 0.001
Barrier height > 30.9 meV
Distance to barrier > 0.0164 Å-1

AB/2GeTe/1/hse-bs.png
Property Value
KVP: Band gap (HSE06) [eV] 1.10
KVP: Direct band gap (HSE06) [eV] 1.14
Valence band maximum wrt. vacuum level (HSE06) -4.31 eV
Conduction band minimum wrt. vacuum level (HSE06) -3.21 eV

AB/2GeTe/1/gw-bs.png
Property Value
Band gap (G₀W₀) [eV] 1.29
Direct band gap (G₀W₀) [eV] 1.36
Valence band maximum wrt. vacuum level (G₀W₀) -4.63 eV
Conduction band minimum wrt. vacuum level (G₀W₀) -3.35 eV

ZTeij ux uy uz
Px -4.20 -0.00 0.05
Py -0.00 -5.68 -0.00
Pz -0.01 -0.00 -0.16
ZGeij ux uy uz
Px 4.20 -0.00 0.98
Py -0.00 5.68 0.00
Pz 0.06 -0.00 0.16
ZTeij ux uy uz
Px -4.20 0.00 -0.05
Py 0.00 -5.68 -0.00
Pz 0.01 -0.00 -0.16
ZGeij ux uy uz
Px 4.20 0.00 -0.98
Py 0.00 5.68 0.00
Pz -0.06 0.00 0.16

AB/2GeTe/1/shg1.png AB/2GeTe/1/shg3.png AB/2GeTe/1/shg5.png
Element Relations
xxx
xyy
xzz
yxy yxy=yyx
Others 0=yyy=xxz=xxy=xyz=xzx=xzy=yxx=yxz=xyx=yyz=yzx=yzy= yzz=zxx=zxy=zyx=zyy=zyz=zzy=zzz
zxz zxz=zzx
AB/2GeTe/1/shg2.png AB/2GeTe/1/shg4.png AB/2GeTe/1/shg6.png

AB/2GeTe/1/rpa-pol-x.png AB/2GeTe/1/rpa-pol-z.png
AB/2GeTe/1/rpa-pol-y.png
Properties
Static interband polarizability at (x) [Å] 15.568
Static interband polarizability at (y) [Å] 18.472
Static interband polarizability at (z) [Å] 0.426
Plasma frequency (x) [Å0.5] 0.000
Plasma frequency (y) [Å0.5] 0.000

AB/2GeTe/1/ir-pol-x.png AB/2GeTe/1/ir-pol-z.png
AB/2GeTe/1/ir-pol-y.png
Static polarizability [Å]
Phonons only (x) 14.68
Phonons only (y) 49.39
Phonons only (z) 0.01
Total (phonons + electrons) (x) 30.25
Total (phonons + electrons) (y) 67.86
Total (phonons + electrons) (z) 0.44

AB/2GeTe/1/absx.png
Property Value
The exciton binding energy from the Bethe–Salpeter equation (BSE) [eV]. 0.46
AB/2GeTe/1/absz.png

# Chemical symbol Charges [|e|]
0 Te -0.40
1 Te -0.40
2 Ge 0.40
3 Ge 0.40

cij (e/Ådim-1) xx yy xy
x 1.12 0.00 -0.00
y 0.00 -0.00 1.14
z 0.00 -0.00 0.00
cclampedij (e/Ådim-1) xx yy xy
x -0.07 -0.47 0.00
y 0.00 -0.00 -0.48
z -0.00 -0.00 0.00

Shift-current Shift-current Shift-current
Shift-current Shift-current
Element Relations
xxx
xyy
xzz
yxy yxy=yyx
Others 0=yyy=xxz=xyx=xyz=xzx=xzy=yxx=yxz=xxy=yyz=yzx=yzy= yzz=zxx=zxy=zyx=zyy=zyz=zzy=zzz
zxz zxz=zzx

Miscellaneous details
Unique ID 2GeTe-1
Number of atoms 4
Number of species 2
Formula Ge2Te2
Reduced formula GeTe
Stoichiometry AB
Unit cell area [Å2] 18.508
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree/AB/GeTe/Ge2Te2-3b5fa8791e0d
Old uid Ge2Te2-3b5fa8791e0d
Inversion symmetry No
Layer group pm2_1n
Layer group number 32
Structure origin original03-18
Band gap [eV] 0.815
gap_dir 0.872
gap_dir_nosoc 0.916
Vacuum level [eV] 3.573
Fermi level [eV] -0.222
minhessianeig -0.000
Dynamically stable Yes
Band gap (HSE06) [eV] 1.103
gap_dir_hse 1.140
vbm_hse -0.740
cbm_hse 0.363
Miscellaneous details
Band gap (G₀W₀) [eV] 1.286
gap_dir_gw 1.361
vbm_gw -1.060
cbm_gw 0.226
E_B 0.464
Static interband polarizability at (x) [Å] 15.568
Static interband polarizability at (y) [Å] 18.472
Static interband polarizability at (z) [Å] 0.426
Static polarizability (phonons) (x) [Å] 14.680
Static polarizability (phonons + electrons) (x) [Å] 30.248
Static polarizability (phonons) (y) [Å] 49.390
Static polarizability (phonons + electrons) (y) [Å] 67.862
Static polarizability (phonons) (z) [Å] 0.009
Static polarizability (phonons + electrons) (z) [Å] 0.436
Plasma frequency (x) [Å0.5] 0.000
Plasma frequency (y) [Å0.5] 0.000
Energy [eV] -15.598
ICSD id of parent bulk structure ICSD 638005
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] 0.054
Heat of formation [eV/atom] -0.039
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