Br2N2Ti2

MatHub2d-1227-Br2N2Ti2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 1.23
Free energy (eV) -37.881
Free energy / atom (eV) -6.313

Lattice Parameters (basic)

a, b, c (Å): 3.371 3.944 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.408 4.008 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Br2N2Ti2
Property Value
Band gap 1.23 eV
E-fermi -3.388 eV
Vacuum level 2.572 eV
VBM -3.616 eV
CBM -2.382 eV
Work function 5.960 eV
Direct gap Yes

Density of States (DOS)

Br2N2Ti2



Electronic band structure with SOC (PBE+SOC)

Br2N2Ti2
Property Value
Band gap 1.24 eV
E-fermi -3.294 eV
VBM -3.618 eV
CBM -2.375 eV
Free energy (eV) -37.946
Free energy / atom (eV) -6.324

Vacuum potential

Br2N2Ti2
Property Value
Band gap 1.23 eV
E-fermi -3.388 eV
Vacuum level 2.572 eV
VBM -3.616 eV
CBM -2.382 eV
Work function 5.960 eV

Elastic constant

Cij (N/m) xx yy xy
xx 136.405 35.025 0.000
yy 35.025 131.572 0.000
xy 0.000 0.000 64.159
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-6184