Br2Nd2O2

MatHub2d-1744-Br2Nd2O2

Basic properties

Property Value
Space group (129, 'P4/nmm')
Crystal system square
Magnetic No
Band gap (PBE) (eV) 4.73
Free energy (eV) -39.887
Free energy / atom (eV) -6.648

Lattice Parameters (basic)

a, b, c (Å): 3.984 3.984 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.998 3.998 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Br2Nd2O2
Property Value
Band gap 4.73 eV
E-fermi -4.545 eV
Vacuum level 2.278 eV
VBM -4.846 eV
CBM -0.111 eV
Work function 6.822 eV
Direct gap No

Density of States (DOS)

Br2Nd2O2



Electronic band structure with SOC (PBE+SOC)

Br2Nd2O2
Property Value
Band gap 4.58 eV
E-fermi -4.466 eV
VBM -4.722 eV
CBM -0.147 eV
Free energy (eV) -40.439
Free energy / atom (eV) -6.740

Vacuum potential

Br2Nd2O2
Property Value
Band gap 4.73 eV
E-fermi -4.545 eV
Vacuum level 2.278 eV
VBM -4.846 eV
CBM -0.111 eV
Work function 6.822 eV

Elastic constant

Cij (N/m) xx yy xy
xx 99.297 20.108 0.000
yy 20.108 99.297 0.000
xy 0.000 0.000 36.022
Phonon mode at Γ point (THz)
-0.004
-0.004
-0.001
1.755
1.755
2.087
2.087
2.978
3.498
3.498
3.877
5.779
10.228
10.228
10.521
14.456
14.456
16.094

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-6250