O3Te1

MatHub2d-936-O3Te1

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 0.85
Free energy (eV) -18.469
Free energy / atom (eV) -4.617

Lattice Parameters (basic)

a, b, c (Å): 3.758 3.758 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.769 3.769 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

O3Te1
Property Value
Band gap 0.85 eV
E-fermi -6.854 eV
Vacuum level 1.790 eV
VBM -7.135 eV
CBM -6.280 eV
Work function 8.644 eV
Direct gap No

Density of States (DOS)

O3Te1



Electronic band structure with SOC (PBE+SOC)

O3Te1
Property Value
Band gap 0.85 eV
E-fermi -6.848 eV
VBM -7.130 eV
CBM -6.282 eV
Free energy (eV) -18.541
Free energy / atom (eV) -4.635

Vacuum potential

O3Te1
Property Value
Band gap 0.85 eV
E-fermi -6.854 eV
Vacuum level 1.790 eV
VBM -7.135 eV
CBM -6.280 eV
Work function 8.644 eV

Elastic constant

Cij (N/m) xx yy xy
xx 41.620 66.386 -0.000
yy 66.386 41.620 0.000
xy -0.000 0.000 -12.383
Phonon mode at Γ point (THz)
-0.023
-0.021
-0.021
3.497
3.497
5.125
5.125
7.063
9.388
9.388
23.794
26.609

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-14458