Ga1N1

MatHub2d-608-Ga1N1

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 2.54
Free energy (eV) -11.903
Free energy / atom (eV) -5.951

Lattice Parameters (basic)

a, b, c (Å): 3.211 3.211 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.146 3.146 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Ga1N1
Property Value
Band gap 2.54 eV
E-fermi -4.200 eV
Vacuum level 0.818 eV
VBM -4.458 eV
CBM -1.922 eV
Work function 5.018 eV
Direct gap No

Density of States (DOS)

Ga1N1



Electronic band structure with SOC (PBE+SOC)

Ga1N1
Property Value
Band gap 2.54 eV
E-fermi -4.204 eV
VBM -4.461 eV
CBM -1.926 eV
Free energy (eV) -11.908
Free energy / atom (eV) -5.954

Vacuum potential

Ga1N1
Property Value
Band gap 2.54 eV
E-fermi -4.200 eV
Vacuum level 0.818 eV
VBM -4.458 eV
CBM -1.922 eV
Work function 5.018 eV

Elastic constant

Cij (N/m) xx yy xy
xx 151.642 78.184 0.000
yy 78.184 151.642 -0.000
xy 0.000 -0.000 36.729
Phonon mode at Γ point (THz)
-0.019
-0.003
-0.003
7.972
22.900
22.900

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 139.16 139.20 -0.78 -0.92 -1205.33 -861.97
electron -8.59 -8.71 1012.55 985.21

Phonon dispersion

Ga1N1

Other Properties

Property Value
from where JVASP-6517