I2O2Tm2

MatHub2d-1796-I2O2Tm2

Basic properties

Property Value
Space group (129, 'P4/nmm')
Crystal system square
Magnetic No
Band gap (PBE) (eV) 3.43
Free energy (eV) -38.379
Free energy / atom (eV) -6.397

Lattice Parameters (basic)

a, b, c (Å): 3.869 3.869 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.888 3.888 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

I2O2Tm2
Property Value
Band gap 3.43 eV
E-fermi -3.078 eV
Vacuum level 2.823 eV
VBM -3.311 eV
CBM 0.121 eV
Work function 5.900 eV
Direct gap No

Density of States (DOS)

I2O2Tm2



Electronic band structure with SOC (PBE+SOC)

I2O2Tm2
Property Value
Band gap 3.27 eV
E-fermi -2.974 eV
VBM -3.200 eV
CBM 0.070 eV
Free energy (eV) -39.171
Free energy / atom (eV) -6.529

Vacuum potential

I2O2Tm2
Property Value
Band gap 3.43 eV
E-fermi -3.078 eV
Vacuum level 2.823 eV
VBM -3.311 eV
CBM 0.121 eV
Work function 5.900 eV

Elastic constant

Cij (N/m) xx yy xy
xx 122.261 23.103 0.000
yy 23.103 122.261 0.000
xy 0.000 0.000 40.898
Phonon mode at Γ point (THz)
-0.008
-0.008
-0.006
1.187
1.187
1.475
1.475
2.565
3.424
3.424
3.520
5.217
10.717
10.717
11.037
15.577
15.577
16.164

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-6259