Br2Ca2H2

MatHub2d-1739-Br2Ca2H2

Basic properties

Property Value
Space group (129, 'P4/nmm')
Crystal system square
Magnetic No
Band gap (PBE) (eV) 4.19
Free energy (eV) -21.948
Free energy / atom (eV) -3.658

Lattice Parameters (basic)

a, b, c (Å): 3.799 3.799 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.833 3.833 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Br2Ca2H2
Property Value
Band gap 4.19 eV
E-fermi -4.439 eV
Vacuum level 2.006 eV
VBM -4.778 eV
CBM -0.583 eV
Work function 6.445 eV
Direct gap No

Density of States (DOS)

Br2Ca2H2



Electronic band structure with SOC (PBE+SOC)

Br2Ca2H2
Property Value
Band gap 0.00 eV
E-fermi -1.255 eV
VBM -1.257 eV
CBM -1.255 eV
Free energy (eV) -8.808
Free energy / atom (eV) -1.468

Vacuum potential

Br2Ca2H2
Property Value
Band gap 4.19 eV
E-fermi -4.439 eV
Vacuum level 2.006 eV
VBM -4.778 eV
CBM -0.583 eV
Work function 6.445 eV

Elastic constant

Cij (N/m) xx yy xy
xx 64.397 5.540 0.000
yy 5.540 64.397 0.000
xy 0.000 0.000 18.137
Phonon mode at Γ point (THz)
-0.005
-0.005
-0.005
1.914
1.914
2.399
3.791
3.791
5.050
5.112
5.112
6.790
23.881
23.881
26.307
28.621
28.621
32.388

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-13590