Ge2O6Ti2

MatHub2d-643-Ge2O6Ti2

Basic properties

Property Value
Space group (147, 'P-3')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 2.13
Free energy (eV) -71.430
Free energy / atom (eV) -7.143

Lattice Parameters (basic)

a, b, c (Å): 5.026 5.026 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 5.094 5.094 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Ge2O6Ti2
Property Value
Band gap 2.13 eV
E-fermi -3.536 eV
Vacuum level 1.792 eV
VBM -3.801 eV
CBM -1.667 eV
Work function 5.328 eV
Direct gap No

Density of States (DOS)

Ge2O6Ti2



Electronic band structure with SOC (PBE+SOC)

Ge2O6Ti2
Property Value
Band gap 2.13 eV
E-fermi -3.361 eV
VBM -3.802 eV
CBM -1.667 eV
Free energy (eV) -71.452
Free energy / atom (eV) -7.145

Vacuum potential

Ge2O6Ti2
Property Value
Band gap 2.13 eV
E-fermi -3.536 eV
Vacuum level 1.792 eV
VBM -3.801 eV
CBM -1.667 eV
Work function 5.328 eV

Elastic constant

Cij (N/m) xx yy xy
xx 118.843 34.493 0.000
yy 34.493 118.843 0.000
xy 0.000 0.000 42.175
Phonon mode at Γ point (THz)
-3.405
-0.005
-0.005
-0.004
3.838
3.838
4.874
4.874
6.067
6.461
6.461
6.823
6.823
7.178
10.824
10.851
10.851
11.246
11.380
11.380
11.514
12.239
12.239
12.643
12.643
13.631
13.631
17.244
18.930
19.521

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-28250