Ge1Te1

MatHub2d-635-Ge1Te1

Basic properties

Property Value
Space group (156, 'P3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 1.76
Free energy (eV) -7.665
Free energy / atom (eV) -3.832

Lattice Parameters (basic)

a, b, c (Å): 3.943 3.943 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.945 3.945 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Ge1Te1
Property Value
Band gap 1.76 eV
E-fermi -3.533 eV
Vacuum level 1.456 eV
VBM -3.809 eV
CBM -2.046 eV
Work function 4.989 eV
Direct gap No

Density of States (DOS)

Ge1Te1



Electronic band structure with SOC (PBE+SOC)

Ge1Te1
Property Value
Band gap 1.48 eV
E-fermi -3.220 eV
VBM -3.544 eV
CBM -2.067 eV
Free energy (eV) -7.775
Free energy / atom (eV) -3.887

Vacuum potential

Ge1Te1
Property Value
Band gap 1.76 eV
E-fermi -3.533 eV
Vacuum level 1.456 eV
VBM -3.809 eV
CBM -2.046 eV
Work function 4.989 eV

Elastic constant

Cij (N/m) xx yy xy
xx 29.901 6.120 0.000
yy 6.120 29.901 -0.000
xy 0.000 -0.000 11.891
Phonon mode at Γ point (THz)
-0.024
-0.003
-0.003
4.950
4.950
6.699

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-693