O2Pt2

MatHub2d-1833-O2Pt2

Basic properties

Property Value
Space group (129, 'P4/nmm')
Crystal system square
Magnetic No
Band gap (PBE) (eV) 1.03
Free energy (eV) -17.344
Free energy / atom (eV) -4.336

Lattice Parameters (basic)

a, b, c (Å): 4.057 4.057 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 4.052 4.052 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

O2Pt2
Property Value
Band gap 1.03 eV
E-fermi -4.678 eV
Vacuum level 1.233 eV
VBM -4.923 eV
CBM -3.893 eV
Work function 5.911 eV
Direct gap No

Density of States (DOS)

O2Pt2



Electronic band structure with SOC (PBE+SOC)

O2Pt2
Property Value
Band gap 1.11 eV
E-fermi -4.578 eV
VBM -4.814 eV
CBM -3.700 eV
Free energy (eV) -18.214
Free energy / atom (eV) -4.554

Vacuum potential

O2Pt2
Property Value
Band gap 1.03 eV
E-fermi -4.678 eV
Vacuum level 1.233 eV
VBM -4.923 eV
CBM -3.893 eV
Work function 5.911 eV

Elastic constant

Cij (N/m) xx yy xy
xx 166.660 30.041 0.000
yy 30.041 166.660 0.000
xy 0.000 0.000 13.632
Phonon mode at Γ point (THz)
-0.006
-0.002
-0.002
3.667
4.532
4.532
11.065
11.576
13.962
13.962
15.409
15.409

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Elastic modulus and Deformation potential

Carrier type C2D (N/m) Edef (eV) μ (cm2V-1s-1)
x y x y x y
hole 167.80 167.78 -2.19 -2.21 -159.46 -157.22
electron -7.91 -7.95 65.13 64.49

Other Properties

Property Value
from where c2db-793