O2Ti1

MatHub2d-922-O2Ti1

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 1.49
Free energy (eV) -22.036
Free energy / atom (eV) -7.345

Lattice Parameters (basic)

a, b, c (Å): 2.887 2.887 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 2.933 2.933 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

O2Ti1
Property Value
Band gap 1.49 eV
E-fermi -6.324 eV
Vacuum level 1.852 eV
VBM -6.624 eV
CBM -5.129 eV
Work function 8.176 eV
Direct gap No

Density of States (DOS)

O2Ti1



Electronic band structure with SOC (PBE+SOC)

O2Ti1
Property Value
Band gap 1.49 eV
E-fermi -6.256 eV
VBM -6.630 eV
CBM -5.145 eV
Free energy (eV) -22.041
Free energy / atom (eV) -7.347

Vacuum potential

O2Ti1
Property Value
Band gap 1.49 eV
E-fermi -6.324 eV
Vacuum level 1.852 eV
VBM -6.624 eV
CBM -5.129 eV
Work function 8.176 eV

Elastic constant

Cij (N/m) xx yy xy
xx 154.528 68.468 0.000
yy 68.468 154.528 0.000
xy 0.000 0.000 43.030
Phonon mode at Γ point (THz)
-9.481
-9.481
-0.005
0.001
0.001
11.075
11.075
16.871
20.724

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-642