O2Pt1

MatHub2d-901-O2Pt1

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 2.21
Free energy (eV) -15.557
Free energy / atom (eV) -5.186

Lattice Parameters (basic)

a, b, c (Å): 3.149 3.149 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.121 3.121 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

O2Pt1
Property Value
Band gap 2.21 eV
E-fermi -5.601 eV
Vacuum level 1.624 eV
VBM -5.826 eV
CBM -3.618 eV
Work function 7.225 eV
Direct gap No

Density of States (DOS)

O2Pt1



Electronic band structure with SOC (PBE+SOC)

O2Pt1
Property Value
Band gap 2.24 eV
E-fermi -5.583 eV
VBM -5.824 eV
CBM -3.579 eV
Free energy (eV) -16.029
Free energy / atom (eV) -5.343

Vacuum potential

O2Pt1
Property Value
Band gap 2.21 eV
E-fermi -5.601 eV
Vacuum level 1.624 eV
VBM -5.826 eV
CBM -3.618 eV
Work function 7.225 eV

Elastic constant

Cij (N/m) xx yy xy
xx 140.999 36.734 -0.000
yy 36.734 140.999 -0.000
xy -0.000 -0.000 52.132
Phonon mode at Γ point (THz)
-0.003
-0.003
-0.003
14.693
15.613
15.613
16.515
16.515
17.207

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 140.81 141.28 1.57 1.86 -1672.27 -1186.45
electron -4.86 -1.20 20.78 342.37

Phonon dispersion

O2Pt1

Other Properties

Property Value
from where JVASP-5874