O2Sr1

MatHub2d-1839-O2Sr1

Basic properties

Property Value
Space group (123, 'P4/mmm')
Crystal system square
Magnetic No
Band gap (PBE) (eV) 2.94
Free energy (eV) -16.923
Free energy / atom (eV) -5.641

Lattice Parameters (basic)

a, b, c (Å): 3.466 3.466 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.479 3.479 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

O2Sr1
Property Value
Band gap 2.94 eV
E-fermi -3.640 eV
Vacuum level 0.762 eV
VBM -3.868 eV
CBM -0.930 eV
Work function 4.402 eV
Direct gap No

Density of States (DOS)

O2Sr1



Electronic band structure with SOC (PBE+SOC)

O2Sr1
Property Value
Band gap 2.93 eV
E-fermi -3.568 eV
VBM -3.886 eV
CBM -0.952 eV
Free energy (eV) -17.009
Free energy / atom (eV) -5.670

Vacuum potential

O2Sr1
Property Value
Band gap 2.94 eV
E-fermi -3.640 eV
Vacuum level 0.762 eV
VBM -3.868 eV
CBM -0.930 eV
Work function 4.402 eV

Elastic constant

Cij (N/m) xx yy xy
xx 80.241 27.269 0.000
yy 27.269 80.241 0.000
xy 0.000 0.000 25.519
Phonon mode at Γ point (THz)
-0.008
-0.008
-0.008
6.826
6.826
7.573
7.687
7.687
24.550

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-8936