O2Ti1

MatHub2d-921-O2Ti1

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 3.27
Free energy (eV) -23.583
Free energy / atom (eV) -7.861

Lattice Parameters (basic)

a, b, c (Å): 2.992 2.992 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.043 3.043 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

O2Ti1
Property Value
Band gap 3.27 eV
E-fermi -6.267 eV
Vacuum level 1.501 eV
VBM -6.668 eV
CBM -3.397 eV
Work function 7.768 eV
Direct gap No

Density of States (DOS)

O2Ti1



Electronic band structure with SOC (PBE+SOC)

O2Ti1
Property Value
Band gap 3.21 eV
E-fermi -6.156 eV
VBM -6.591 eV
CBM -3.377 eV
Free energy (eV) -23.584
Free energy / atom (eV) -7.861

Vacuum potential

O2Ti1
Property Value
Band gap 3.27 eV
E-fermi -6.267 eV
Vacuum level 1.501 eV
VBM -6.668 eV
CBM -3.397 eV
Work function 7.768 eV

Elastic constant

Cij (N/m) xx yy xy
xx 147.257 36.699 0.000
yy 36.699 147.257 -0.000
xy 0.000 -0.000 55.279
Phonon mode at Γ point (THz)
-3.168
-3.168
-0.006
0.016
0.016
13.663
13.663
16.551
17.530

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-5902