I2Nd2O2

MatHub2d-1794-I2Nd2O2

Basic properties

Property Value
Space group (129, 'P4/nmm')
Crystal system square
Magnetic No
Band gap (PBE) (eV) 3.73
Free energy (eV) -38.502
Free energy / atom (eV) -6.417

Lattice Parameters (basic)

a, b, c (Å): 4.076 4.076 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 4.085 4.085 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

I2Nd2O2
Property Value
Band gap 3.73 eV
E-fermi -3.350 eV
Vacuum level 2.776 eV
VBM -3.676 eV
CBM 0.052 eV
Work function 6.126 eV
Direct gap No

Density of States (DOS)

I2Nd2O2



Electronic band structure with SOC (PBE+SOC)

I2Nd2O2
Property Value
Band gap 3.43 eV
E-fermi -3.064 eV
VBM -3.407 eV
CBM 0.027 eV
Free energy (eV) -39.254
Free energy / atom (eV) -6.542

Vacuum potential

I2Nd2O2
Property Value
Band gap 3.73 eV
E-fermi -3.350 eV
Vacuum level 2.776 eV
VBM -3.676 eV
CBM 0.052 eV
Work function 6.126 eV

Elastic constant

Cij (N/m) xx yy xy
xx 98.090 18.463 0.000
yy 18.463 98.090 0.000
xy 0.000 0.000 35.852
Phonon mode at Γ point (THz)
-0.008
-0.002
-0.002
1.393
1.393
1.848
1.848
2.325
3.316
3.557
3.557
5.462
9.823
9.823
10.134
13.716
13.716
15.344

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-13527