Br2Ti1

MatHub2d-197-Br2Ti1

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 0.45
Free energy (eV) -11.303
Free energy / atom (eV) -3.768

Lattice Parameters (basic)

a, b, c (Å): 3.472 3.472 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.526 3.526 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Br2Ti1
Property Value
Band gap 0.45 eV
E-fermi -1.629 eV
Vacuum level 2.007 eV
VBM -1.840 eV
CBM -1.395 eV
Work function 3.635 eV
Direct gap Yes

Density of States (DOS)

Br2Ti1



Electronic band structure with SOC (PBE+SOC)

Br2Ti1
Property Value
Band gap 0.36 eV
E-fermi -1.993 eV
VBM -2.171 eV
CBM -1.816 eV
Free energy (eV) -11.802
Free energy / atom (eV) -3.934

Vacuum potential

Br2Ti1
Property Value
Band gap 0.45 eV
E-fermi -1.629 eV
Vacuum level 2.007 eV
VBM -1.840 eV
CBM -1.395 eV
Work function 3.635 eV

Elastic constant

Cij (N/m) xx yy xy
xx 64.512 11.670 0.000
yy 11.670 64.512 0.000
xy 0.000 0.000 26.421
Phonon mode at Γ point (THz)
-0.003
-0.003
-0.001
3.167
3.167
4.866
6.749
6.749
8.857

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1068