Fe1O2

MatHub2d-592-Fe1O2

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic Yes
Band gap (PBE) (eV) 0.47
Free energy (eV) -17.571
Free energy / atom (eV) -5.857

Lattice Parameters (basic)

a, b, c (Å): 2.692 2.692 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.020 3.020 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Fe1O2
Property Value
Band gap 0.47 eV
E-fermi -5.975 eV
Vacuum level 1.205 eV
VBM -6.234 eV
CBM -5.765 eV
Work function 7.180 eV
Direct gap No

Density of States (DOS)

Fe1O2



Electronic band structure with SOC (PBE+SOC)

Fe1O2
Property Value
Band gap 0.45 eV
E-fermi -6.000 eV
VBM -6.238 eV
CBM -5.789 eV
Free energy (eV) -17.577
Free energy / atom (eV) -5.859

Vacuum potential

Fe1O2
Property Value
Band gap 0.47 eV
E-fermi -5.975 eV
Vacuum level 1.205 eV
VBM -6.234 eV
CBM -5.765 eV
Work function 7.180 eV

Elastic constant

Cij (N/m) xx yy xy
xx 50.541 47.721 -0.000
yy 47.721 50.541 0.000
xy -0.000 0.000 1.410
Phonon mode at Γ point (THz)
-0.878
-0.878
-0.033
-0.033
-0.002
6.631
6.631
14.341
18.719

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-482