Hf1O2

MatHub2d-665-Hf1O2

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 4.90
Free energy (eV) -29.838
Free energy / atom (eV) -9.946

Lattice Parameters (basic)

a, b, c (Å): 3.254 3.254 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.239 3.239 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Hf1O2
Property Value
Band gap 4.90 eV
E-fermi -6.246 eV
Vacuum level 1.255 eV
VBM -6.540 eV
CBM -1.636 eV
Work function 7.501 eV
Direct gap No

Density of States (DOS)

Hf1O2



Electronic band structure with SOC (PBE+SOC)

Hf1O2
Property Value
Band gap 4.87 eV
E-fermi -6.245 eV
VBM -6.550 eV
CBM -1.683 eV
Free energy (eV) -30.463
Free energy / atom (eV) -10.154

Vacuum potential

Hf1O2
Property Value
Band gap 4.90 eV
E-fermi -6.246 eV
Vacuum level 1.255 eV
VBM -6.540 eV
CBM -1.636 eV
Work function 7.501 eV

Elastic constant

Cij (N/m) xx yy xy
xx 168.866 37.262 -0.000
yy 37.262 168.866 -0.000
xy -0.000 -0.000 65.802
Phonon mode at Γ point (THz)
-0.003
-0.003
-0.002
8.171
8.171
15.436
15.436
15.701
16.325

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 166.75 166.86 5.35 4.94 -14.27 -16.73
electron 5.31 4.41 15.63 22.66

Other Properties

Property Value
from where c2db-493