Br2Cr2O2

MatHub2d-1171-Br2Cr2O2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic Yes
Band gap (PBE) (eV) 1.43
Free energy (eV) -36.663
Free energy / atom (eV) -6.111

Lattice Parameters (basic)

a, b, c (Å): 3.297 3.861 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.346 3.937 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Br2Cr2O2
Property Value
Band gap 1.43 eV
E-fermi -3.663 eV
Vacuum level 3.036 eV
VBM -3.952 eV
CBM -2.527 eV
Work function 6.699 eV
Direct gap No

Density of States (DOS)

Br2Cr2O2



Electronic band structure with SOC (PBE+SOC)

Br2Cr2O2
Property Value
Band gap 1.41 eV
E-fermi -3.557 eV
VBM -3.943 eV
CBM -2.534 eV
Free energy (eV) -36.742
Free energy / atom (eV) -6.124

Vacuum potential

Br2Cr2O2
Property Value
Band gap 1.43 eV
E-fermi -3.663 eV
Vacuum level 3.036 eV
VBM -3.952 eV
CBM -2.527 eV
Work function 6.699 eV

Elastic constant

Cij (N/m) xx yy xy
xx 59.091 -22.994 0.000
yy -22.994 -43.064 0.000
xy 0.000 0.000 1.247
Phonon mode at Γ point (THz)

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-6829