O2W1

MatHub2d-931-O2W1

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 1.33
Free energy (eV) -26.013
Free energy / atom (eV) -8.671

Lattice Parameters (basic)

a, b, c (Å): 2.834 2.834 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 2.843 2.843 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

O2W1
Property Value
Band gap 1.33 eV
E-fermi -4.314 eV
Vacuum level 1.795 eV
VBM -4.606 eV
CBM -3.281 eV
Work function 6.109 eV
Direct gap No

Density of States (DOS)

O2W1



Electronic band structure with SOC (PBE+SOC)

O2W1
Property Value
Band gap 1.30 eV
E-fermi -4.362 eV
VBM -4.647 eV
CBM -3.351 eV
Free energy (eV) -26.173
Free energy / atom (eV) -8.724

Vacuum potential

O2W1
Property Value
Band gap 1.33 eV
E-fermi -4.314 eV
Vacuum level 1.795 eV
VBM -4.606 eV
CBM -3.281 eV
Work function 6.109 eV

Elastic constant

Cij (N/m) xx yy xy
xx 257.252 86.362 0.000
yy 86.362 257.252 -0.000
xy 0.000 -0.000 85.445
Phonon mode at Γ point (THz)
-0.003
-0.001
-0.001
14.268
14.268
14.486
14.486
20.646
20.891

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-660