C1O2Ti2

MatHub2d-309-C1O2Ti2

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 0.77
Free energy (eV) -38.926
Free energy / atom (eV) -7.785

Lattice Parameters (basic)

a, b, c (Å): 3.032 3.032 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.079 3.079 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

C1O2Ti2
Property Value
Band gap 0.77 eV
E-fermi -2.570 eV
Vacuum level 2.883 eV
VBM -2.995 eV
CBM -2.227 eV
Work function 5.453 eV
Direct gap No

Density of States (DOS)

C1O2Ti2



Electronic band structure with SOC (PBE+SOC)

C1O2Ti2
Property Value
Band gap 0.76 eV
E-fermi -2.648 eV
VBM -3.013 eV
CBM -2.251 eV
Free energy (eV) -38.936
Free energy / atom (eV) -7.787

Vacuum potential

C1O2Ti2
Property Value
Band gap 0.77 eV
E-fermi -2.570 eV
Vacuum level 2.883 eV
VBM -2.995 eV
CBM -2.227 eV
Work function 5.453 eV

Elastic constant

Cij (N/m) xx yy xy
xx 244.764 77.922 -0.000
yy 77.922 244.764 -0.000
xy -0.000 -0.000 83.421
Phonon mode at Γ point (THz)
-0.012
-0.012
-0.008
3.218
3.218
4.752
4.752
8.146
10.844
10.844
14.356
14.356
16.469
16.858
21.233

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1391