Ge1O1

MatHub2d-626-Ge1O1

Basic properties

Property Value
Space group (156, 'P3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 2.12
Free energy (eV) -11.237
Free energy / atom (eV) -5.618

Lattice Parameters (basic)

a, b, c (Å): 3.011 3.011 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.015 3.015 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Ge1O1
Property Value
Band gap 2.12 eV
E-fermi -5.113 eV
Vacuum level 2.009 eV
VBM -5.323 eV
CBM -3.205 eV
Work function 7.121 eV
Direct gap No

Density of States (DOS)

Ge1O1



Electronic band structure with SOC (PBE+SOC)

Ge1O1
Property Value
Band gap 2.11 eV
E-fermi -5.008 eV
VBM -5.253 eV
CBM -3.140 eV
Free energy (eV) -11.243
Free energy / atom (eV) -5.622

Vacuum potential

Ge1O1
Property Value
Band gap 2.12 eV
E-fermi -5.113 eV
Vacuum level 2.009 eV
VBM -5.323 eV
CBM -3.205 eV
Work function 7.121 eV

Elastic constant

Cij (N/m) xx yy xy
xx 50.984 16.860 -0.000
yy 16.860 50.984 0.000
xy -0.000 0.000 17.062
Phonon mode at Γ point (THz)
-0.018
-0.013
-0.013
9.056
9.056
16.533

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-690