Ba1O2

MatHub2d-1727-Ba1O2

Basic properties

Property Value
Space group (123, 'P4/mmm')
Crystal system square
Magnetic No
Band gap (PBE) (eV) 2.74
Free energy (eV) -16.947
Free energy / atom (eV) -5.649

Lattice Parameters (basic)

a, b, c (Å): 3.742 3.742 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.751 3.751 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Ba1O2
Property Value
Band gap 2.74 eV
E-fermi -3.272 eV
Vacuum level 0.738 eV
VBM -3.490 eV
CBM -0.746 eV
Work function 4.010 eV
Direct gap No

Density of States (DOS)

Ba1O2



Electronic band structure with SOC (PBE+SOC)

Ba1O2
Property Value
Band gap 2.74 eV
E-fermi -3.237 eV
VBM -3.501 eV
CBM -0.760 eV
Free energy (eV) -17.140
Free energy / atom (eV) -5.713

Vacuum potential

Ba1O2
Property Value
Band gap 2.74 eV
E-fermi -3.272 eV
Vacuum level 0.738 eV
VBM -3.490 eV
CBM -0.746 eV
Work function 4.010 eV

Elastic constant

Cij (N/m) xx yy xy
xx 67.869 29.156 0.000
yy 29.156 67.869 0.000
xy 0.000 0.000 22.085
Phonon mode at Γ point (THz)
-0.011
-0.011
-0.001
5.478
5.478
6.463
7.527
7.527
24.496

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-8861