Mn2O2

MatHub2d-1811-Mn2O2

Basic properties

Property Value
Space group (129, 'P4/nmm')
Crystal system square
Magnetic Yes
Band gap (PBE) (eV) 0.29
Free energy (eV) -29.720
Free energy / atom (eV) -7.430

Lattice Parameters (basic)

a, b, c (Å): 3.272 3.272 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 4.180 4.180 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Mn2O2
Property Value
Band gap 0.29 eV
E-fermi -2.114 eV
Vacuum level 0.819 eV
VBM -2.264 eV
CBM -1.973 eV
Work function 2.932 eV
Direct gap No

Density of States (DOS)

Mn2O2



Electronic band structure with SOC (PBE+SOC)

Mn2O2
Property Value
Band gap 0.29 eV
E-fermi -2.116 eV
VBM -2.266 eV
CBM -1.975 eV
Free energy (eV) -29.749
Free energy / atom (eV) -7.437

Vacuum potential

Mn2O2
Property Value
Band gap 0.29 eV
E-fermi -2.114 eV
Vacuum level 0.819 eV
VBM -2.264 eV
CBM -1.973 eV
Work function 2.932 eV

Elastic constant

Cij (N/m) xx yy xy
xx 25.180 48.842 0.000
yy 48.842 25.180 -0.000
xy 0.000 -0.000 -8.125
Phonon mode at Γ point (THz)
-9.216
-9.216
-6.875
-6.875
-0.900
-0.900
-0.018
0.020
0.020
4.401
5.743
6.053

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-763