Ba2F2I2

MatHub2d-1728-Ba2F2I2

Basic properties

Property Value
Space group (129, 'P4/nmm')
Crystal system square
Magnetic No
Band gap (PBE) (eV) 4.31
Free energy (eV) -27.664
Free energy / atom (eV) -4.611

Lattice Parameters (basic)

a, b, c (Å): 4.511 4.511 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 4.540 4.540 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Ba2F2I2
Property Value
Band gap 4.31 eV
E-fermi -4.208 eV
Vacuum level 2.349 eV
VBM -4.457 eV
CBM -0.152 eV
Work function 6.557 eV
Direct gap Yes

Density of States (DOS)

Ba2F2I2



Electronic band structure with SOC (PBE+SOC)

Ba2F2I2
Property Value
Band gap 3.98 eV
E-fermi -3.882 eV
VBM -4.135 eV
CBM -0.150 eV
Free energy (eV) -28.300
Free energy / atom (eV) -4.717

Vacuum potential

Ba2F2I2
Property Value
Band gap 4.31 eV
E-fermi -4.208 eV
Vacuum level 2.349 eV
VBM -4.457 eV
CBM -0.152 eV
Work function 6.557 eV

Elastic constant

Cij (N/m) xx yy xy
xx 39.345 2.991 0.000
yy 2.991 39.345 0.000
xy 0.000 0.000 15.656
Phonon mode at Γ point (THz)
-0.012
-0.012
-0.006
1.341
1.341
1.609
2.192
2.192
2.573
2.684
2.684
3.576
5.449
5.449
5.672
6.800
6.800
8.995

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-8891