K2O2Pd1

MatHub2d-1607-K2O2Pd1

Basic properties

Property Value
Space group (47, 'Pmmm')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 0.14
Free energy (eV) -17.218
Free energy / atom (eV) -3.444

Lattice Parameters (basic)

a, b, c (Å): 3.344 7.943 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.366 10.193 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

K2O2Pd1
Property Value
Band gap 0.14 eV
E-fermi -1.263 eV
Vacuum level 0.039 eV
VBM -1.340 eV
CBM -1.197 eV
Work function 1.302 eV
Direct gap No

Density of States (DOS)

K2O2Pd1



Electronic band structure with SOC (PBE+SOC)

K2O2Pd1
Property Value
Band gap 0.13 eV
E-fermi -1.245 eV
VBM -1.317 eV
CBM -1.188 eV
Free energy (eV) -17.267
Free energy / atom (eV) -3.453

Vacuum potential

K2O2Pd1
Property Value
Band gap 0.14 eV
E-fermi -1.263 eV
Vacuum level 0.039 eV
VBM -1.340 eV
CBM -1.197 eV
Work function 1.302 eV

Elastic constant

Cij (N/m) xx yy xy
xx 36.165 -0.092 0.000
yy -0.092 1.040 0.000
xy 0.000 0.000 -0.374
Phonon mode at Γ point (THz)

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-27996