Br2Ho2O2

MatHub2d-156-Br2Ho2O2

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 3.73
Free energy (eV) -39.931
Free energy / atom (eV) -6.655

Lattice Parameters (basic)

a, b, c (Å): 3.810 3.810 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.829 3.829 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Br2Ho2O2
Property Value
Band gap 3.73 eV
E-fermi -4.275 eV
Vacuum level 2.549 eV
VBM -4.541 eV
CBM -0.813 eV
Work function 6.824 eV
Direct gap No

Density of States (DOS)

Br2Ho2O2



Electronic band structure with SOC (PBE+SOC)

Br2Ho2O2
Property Value
Band gap 3.53 eV
E-fermi -4.051 eV
VBM -4.351 eV
CBM -0.820 eV
Free energy (eV) -40.520
Free energy / atom (eV) -6.753

Vacuum potential

Br2Ho2O2
Property Value
Band gap 3.73 eV
E-fermi -4.275 eV
Vacuum level 2.549 eV
VBM -4.541 eV
CBM -0.813 eV
Work function 6.824 eV

Elastic constant

Cij (N/m) xx yy xy
xx 111.971 35.375 0.000
yy 35.375 111.971 -0.000
xy 0.000 -0.000 38.298
Phonon mode at Γ point (THz)
-0.004
-0.002
-0.002
2.062
2.062
3.167
3.167
3.256
3.454
3.454
5.201
6.253
10.384
10.384
12.375
12.375
13.622
16.016

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-13528