Br2O2Sm2

MatHub2d-1746-Br2O2Sm2

Basic properties

Property Value
Space group (129, 'P4/nmm')
Crystal system square
Magnetic No
Band gap (PBE) (eV) 4.70
Free energy (eV) -39.906
Free energy / atom (eV) -6.651

Lattice Parameters (basic)

a, b, c (Å): 3.919 3.919 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.939 3.939 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Br2O2Sm2
Property Value
Band gap 4.70 eV
E-fermi -4.670 eV
Vacuum level 2.241 eV
VBM -4.911 eV
CBM -0.210 eV
Work function 6.911 eV
Direct gap Yes

Density of States (DOS)

Br2O2Sm2



Electronic band structure with SOC (PBE+SOC)

Br2O2Sm2
Property Value
Band gap 4.56 eV
E-fermi -4.468 eV
VBM -4.775 eV
CBM -0.219 eV
Free energy (eV) -40.546
Free energy / atom (eV) -6.758

Vacuum potential

Br2O2Sm2
Property Value
Band gap 4.70 eV
E-fermi -4.670 eV
Vacuum level 2.241 eV
VBM -4.911 eV
CBM -0.210 eV
Work function 6.911 eV

Elastic constant

Cij (N/m) xx yy xy
xx 105.005 21.613 0.000
yy 21.613 105.005 -0.000
xy 0.000 -0.000 37.651
Phonon mode at Γ point (THz)
-0.003
-0.003
-0.001
1.702
1.702
1.989
1.989
3.060
3.446
3.446
3.959
5.749
10.490
10.490
10.781
14.999
14.999
16.381

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-20033