Co2O2

MatHub2d-1759-Co2O2

Basic properties

Property Value
Space group (129, 'P4/nmm')
Crystal system square
Magnetic Yes
Band gap (PBE) (eV) 1.93
Free energy (eV) -22.273
Free energy / atom (eV) -5.568

Lattice Parameters (basic)

a, b, c (Å): 3.829 3.829 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.939 3.939 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Co2O2
Property Value
Band gap 1.93 eV
E-fermi -3.579 eV
Vacuum level 1.226 eV
VBM -3.812 eV
CBM -1.878 eV
Work function 4.805 eV
Direct gap No

Density of States (DOS)

Co2O2



Electronic band structure with SOC (PBE+SOC)

Co2O2
Property Value
Band gap 1.94 eV
E-fermi -3.592 eV
VBM -3.822 eV
CBM -1.882 eV
Free energy (eV) -22.294
Free energy / atom (eV) -5.573

Vacuum potential

Co2O2
Property Value
Band gap 1.93 eV
E-fermi -3.579 eV
Vacuum level 1.226 eV
VBM -3.812 eV
CBM -1.878 eV
Work function 4.805 eV

Elastic constant

Cij (N/m) xx yy xy
xx 27.147 23.694 0.000
yy 23.694 27.147 0.000
xy 0.000 0.000 11.836
Phonon mode at Γ point (THz)
-3.554
-3.554
-2.533
-2.533
-0.028
0.004
0.004
2.645
2.881
4.673
9.373
9.373

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-735