H2Mn1O2

MatHub2d-657-H2Mn1O2

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic Yes
Band gap (PBE) (eV) 1.42
Free energy (eV) -30.290
Free energy / atom (eV) -6.058

Lattice Parameters (basic)

a, b, c (Å): 3.308 3.308 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.367 3.367 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

H2Mn1O2
Property Value
Band gap 1.42 eV
E-fermi -1.795 eV
Vacuum level 0.907 eV
VBM -2.155 eV
CBM -0.735 eV
Work function 2.702 eV
Direct gap Yes

Density of States (DOS)

H2Mn1O2



Electronic band structure with SOC (PBE+SOC)

H2Mn1O2
Property Value
Band gap 1.41 eV
E-fermi -1.861 eV
VBM -2.154 eV
CBM -0.746 eV
Free energy (eV) -30.305
Free energy / atom (eV) -6.061

Vacuum potential

H2Mn1O2
Property Value
Band gap 1.42 eV
E-fermi -1.795 eV
Vacuum level 0.907 eV
VBM -2.155 eV
CBM -0.735 eV
Work function 2.702 eV

Elastic constant

Cij (N/m) xx yy xy
xx 27.686 13.599 -0.000
yy 13.599 27.686 0.000
xy -0.000 0.000 7.044
Phonon mode at Γ point (THz)
-0.050
-0.014
-0.014
5.717
5.717
6.581
6.581
9.288
10.722
15.372
15.372
16.344
16.344
111.706
112.045

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-27913