H2Ni1O2

MatHub2d-658-H2Ni1O2

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic Yes
Band gap (PBE) (eV) 2.24
Free energy (eV) -24.954
Free energy / atom (eV) -4.991

Lattice Parameters (basic)

a, b, c (Å): 3.125 3.125 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.133 3.133 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

H2Ni1O2
Property Value
Band gap 2.24 eV
E-fermi -2.444 eV
Vacuum level 0.952 eV
VBM -2.667 eV
CBM -0.427 eV
Work function 3.396 eV
Direct gap Yes

Density of States (DOS)

H2Ni1O2



Electronic band structure with SOC (PBE+SOC)

H2Ni1O2
Property Value
Band gap 2.20 eV
E-fermi -2.373 eV
VBM -2.671 eV
CBM -0.472 eV
Free energy (eV) -24.966
Free energy / atom (eV) -4.993

Vacuum potential

H2Ni1O2
Property Value
Band gap 2.24 eV
E-fermi -2.444 eV
Vacuum level 0.952 eV
VBM -2.667 eV
CBM -0.427 eV
Work function 3.396 eV

Elastic constant

Cij (N/m) xx yy xy
xx 44.017 40.686 -0.000
yy 40.686 44.017 0.000
xy -0.000 0.000 1.665
Phonon mode at Γ point (THz)
-0.026
-0.026
-0.017
5.050
5.050
8.684
8.684
11.065
11.532
12.023
12.023
14.253
14.253
111.878
112.294

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-27754