F4Pb1

MatHub2d-1771-F4Pb1

Basic properties

Property Value
Space group (99, 'P4mm')
Crystal system square
Magnetic
Band gap (PBE) (eV) 1.15
Free energy (eV) -17.532
Free energy / atom (eV) -3.506

Lattice Parameters (basic)

a, b, c (Å): 4.374 4.374 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 4.321 4.321 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

F4Pb1
Property Value
Band gap 1.15 eV
E-fermi -7.093 eV
Vacuum level 0.209 eV
VBM -7.428 eV
CBM -6.281 eV
Work function 7.301 eV
Direct gap No

Density of States (DOS)

F4Pb1



Electronic band structure with SOC (PBE+SOC)

F4Pb1
Property Value
Band gap 1.14 eV
E-fermi -7.196 eV
VBM -7.435 eV
CBM -6.290 eV
Free energy (eV) -17.836
Free energy / atom (eV) -3.567

Vacuum potential

F4Pb1
Property Value
Band gap 1.15 eV
E-fermi -7.093 eV
Vacuum level 0.209 eV
VBM -7.428 eV
CBM -6.281 eV
Work function 7.301 eV

Elastic constant

Cij (N/m) xx yy xy
xx 13.968 11.205 0.000
yy 11.205 13.968 0.000
xy 0.000 0.000 5.258
Phonon mode at Γ point (THz)
-0.579
-0.579
-0.024
-0.024
-0.010
3.252
3.252
3.915
3.915
4.666
5.431
7.184
8.630
8.630
16.557

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-27755