I2O2Ti2

MatHub2d-1552-I2O2Ti2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic Yes
Band gap (PBE) (eV) 1.51
Free energy (eV) -35.445
Free energy / atom (eV) -5.907

Lattice Parameters (basic)

a, b, c (Å): 3.567 4.102 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.764 3.912 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

I2O2Ti2
Property Value
Band gap 1.51 eV
E-fermi -2.343 eV
Vacuum level 2.956 eV
VBM -2.687 eV
CBM -1.172 eV
Work function 5.298 eV
Direct gap No

Density of States (DOS)

I2O2Ti2



Electronic band structure with SOC (PBE+SOC)

I2O2Ti2
Property Value
Band gap 1.49 eV
E-fermi -2.422 eV
VBM -2.651 eV
CBM -1.161 eV
Free energy (eV) -35.711
Free energy / atom (eV) -5.952

Vacuum potential

I2O2Ti2
Property Value
Band gap 1.51 eV
E-fermi -2.343 eV
Vacuum level 2.956 eV
VBM -2.687 eV
CBM -1.172 eV
Work function 5.298 eV

Elastic constant

Cij (N/m) xx yy xy
xx 71.650 45.168 0.000
yy 45.168 72.800 0.000
xy 0.000 0.000 23.474
Phonon mode at Γ point (THz)

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-385