Ge1O2

MatHub2d-627-Ge1O2

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 3.58
Free energy (eV) -18.927
Free energy / atom (eV) -6.309

Lattice Parameters (basic)

a, b, c (Å): 2.904 2.904 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 2.906 2.906 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Ge1O2
Property Value
Band gap 3.58 eV
E-fermi -6.844 eV
Vacuum level 1.668 eV
VBM -7.108 eV
CBM -3.525 eV
Work function 8.513 eV
Direct gap No

Density of States (DOS)

Ge1O2



Electronic band structure with SOC (PBE+SOC)

Ge1O2
Property Value
Band gap 3.59 eV
E-fermi -6.887 eV
VBM -7.124 eV
CBM -3.532 eV
Free energy (eV) -18.934
Free energy / atom (eV) -6.311

Vacuum potential

Ge1O2
Property Value
Band gap 3.58 eV
E-fermi -6.844 eV
Vacuum level 1.668 eV
VBM -7.108 eV
CBM -3.525 eV
Work function 8.513 eV

Elastic constant

Cij (N/m) xx yy xy
xx 161.260 46.908 0.000
yy 46.908 161.260 0.000
xy 0.000 0.000 57.176
Phonon mode at Γ point (THz)
-0.022
-0.004
-0.004
11.591
11.591
13.572
13.572
16.815
19.451

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Elastic modulus and Deformation potential

Carrier type C2D (N/m) Edef (eV) μ (cm2V-1s-1)
x y x y x y
hole 159.43 158.62 3.65 4.82 -15.48 -8.85
electron -8.41 -8.37 1099.12 1104.38

Phonon dispersion

Ge1O2

Other Properties

Property Value
from where c2db-675