Ge1Te1

MatHub2d-636-Ge1Te1

Basic properties

Property Value
Space group (156, 'P3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 1.66
Free energy (eV) -7.661
Free energy / atom (eV) -3.830

Lattice Parameters (basic)

a, b, c (Å): 3.925 3.925 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.904 3.904 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Ge1Te1
Property Value
Band gap 1.66 eV
E-fermi -3.446 eV
Vacuum level 1.506 eV
VBM -3.681 eV
CBM -2.018 eV
Work function 4.952 eV
Direct gap No

Density of States (DOS)

Ge1Te1



Electronic band structure with SOC (PBE+SOC)

Ge1Te1
Property Value
Band gap 1.37 eV
E-fermi -3.165 eV
VBM -3.403 eV
CBM -2.032 eV
Free energy (eV) -7.770
Free energy / atom (eV) -3.885

Vacuum potential

Ge1Te1
Property Value
Band gap 1.66 eV
E-fermi -3.446 eV
Vacuum level 1.506 eV
VBM -3.681 eV
CBM -2.018 eV
Work function 4.952 eV

Elastic constant

Cij (N/m) xx yy xy
xx 32.179 6.610 0.000
yy 6.610 32.179 -0.000
xy 0.000 -0.000 12.785
Phonon mode at Γ point (THz)
-0.009
-0.002
-0.002
5.007
5.007
6.844

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-28268