O3Pb1Ti1

MatHub2d-1845-O3Pb1Ti1

Basic properties

Property Value
Space group (99, 'P4mm')
Crystal system square
Magnetic No
Band gap (PBE) (eV) 1.59
Free energy (eV) -33.212
Free energy / atom (eV) -6.642

Lattice Parameters (basic)

a, b, c (Å): 3.893 3.893 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.941 3.941 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

O3Pb1Ti1
Property Value
Band gap 1.59 eV
E-fermi -4.503 eV
Vacuum level 5.013 eV
VBM -4.876 eV
CBM -3.289 eV
Work function 9.516 eV
Direct gap No

Density of States (DOS)

O3Pb1Ti1



Electronic band structure with SOC (PBE+SOC)

O3Pb1Ti1
Property Value
Band gap 1.60 eV
E-fermi -4.275 eV
VBM -4.606 eV
CBM -3.004 eV
Free energy (eV) -33.593
Free energy / atom (eV) -6.719

Vacuum potential

O3Pb1Ti1
Property Value
Band gap 1.59 eV
E-fermi -4.503 eV
Vacuum level 5.013 eV
VBM -4.876 eV
CBM -3.289 eV
Work function 9.516 eV

Elastic constant

Cij (N/m) xx yy xy
xx 52.941 30.906 0.000
yy 30.906 52.941 0.000
xy 0.000 0.000 36.727
Phonon mode at Γ point (THz)
-0.004
-0.004
-0.002
3.229
3.229
5.749
5.791
5.791
9.298
9.743
9.743
13.791
14.021
14.021
31.053

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-6244