material

GaN

ID:

mp-830

DOI:

10.17188/1272793


Tags: Gallium nitride - zincblende type Gallium nitride - ZnS-type Gallium nitride

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Unknown
Formation Energy / Atom
-0.661 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.005 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
5.92 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
GaN
Band Gap
1.570 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
F43m [216]
Hall
F 4 2 3
Point Group
43m
Crystal System
cubic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
GaAs (mp-2534) <1 0 0> <1 0 0> 0.000 165.3
CdS (mp-672) <0 0 1> <1 1 1> 0.001 107.4
GaN (mp-804) <0 0 1> <1 1 1> 0.001 35.8
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.005 165.3
PbS (mp-21276) <1 1 1> <1 1 1> 0.009 250.5
CsI (mp-614603) <1 1 0> <1 1 0> 0.010 87.7
CsI (mp-614603) <1 1 1> <1 1 1> 0.010 107.4
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.011 107.4
SiC (mp-11714) <0 0 1> <1 1 1> 0.012 107.4
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.013 143.2
Ge (mp-32) <1 0 0> <1 0 0> 0.015 165.3
SiC (mp-7631) <0 0 1> <1 1 1> 0.016 107.4
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.018 268.6
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.025 268.6
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.026 87.7
C (mp-48) <0 0 1> <1 1 1> 0.026 143.2
LiNbO3 (mp-3731) <1 0 1> <1 1 0> 0.035 233.8
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.036 116.9
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.039 175.3
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.054 107.4
LiF (mp-1138) <1 0 0> <1 0 0> 0.055 82.6
InAs (mp-20305) <1 1 0> <1 1 0> 0.061 321.4
GaN (mp-804) <1 0 1> <1 0 0> 0.065 227.3
WS2 (mp-224) <1 0 1> <1 0 0> 0.066 186.0
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.069 247.9
KCl (mp-23193) <1 0 0> <1 0 0> 0.076 41.3
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.077 321.4
C (mp-66) <1 0 0> <1 0 0> 0.080 103.3
KCl (mp-23193) <1 1 0> <1 1 0> 0.085 58.4
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.095 103.3
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.104 143.2
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.108 309.9
TiO2 (mp-390) <0 0 1> <1 0 0> 0.117 186.0
Cu (mp-30) <1 0 0> <1 0 0> 0.117 103.3
YVO4 (mp-19133) <1 1 0> <1 1 0> 0.118 263.0
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.119 351.3
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.121 165.3
Al (mp-134) <1 0 0> <1 0 0> 0.124 82.6
SrTiO3 (mp-4651) <0 0 1> <1 1 1> 0.128 250.5
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.129 247.9
MgO (mp-1265) <1 0 0> <1 0 0> 0.133 165.3
BN (mp-984) <1 1 1> <1 0 0> 0.140 268.6
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.143 263.0
MgO (mp-1265) <1 1 0> <1 1 0> 0.147 233.8
LiF (mp-1138) <1 1 0> <1 1 0> 0.150 263.0
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.158 309.9
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.163 87.7
LiTaO3 (mp-3666) <0 0 1> <1 1 0> 0.166 116.9
WS2 (mp-224) <0 0 1> <1 1 1> 0.175 35.8
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.176 35.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
259 136 136 0 0 0
136 259 136 0 0 0
136 136 259 0 0 0
0 0 0 147 0 0
0 0 0 0 147 0
0 0 0 0 0 147
Compliance Tensor Sij (10-12Pa-1)
6 -2.1 -2.1 0 0 0
-2.1 6 -2.1 0 0 0
-2.1 -2.1 6 0 0 0
0 0 0 6.8 0 0
0 0 0 0 6.8 0
0 0 0 0 0 6.8
Shear Modulus GV
113 GPa
Bulk Modulus KV
177 GPa
Shear Modulus GR
95 GPa
Bulk Modulus KR
177 GPa
Shear Modulus GVRH
104 GPa
Bulk Modulus KVRH
177 GPa
Elastic Anisotropy
0.96
Poisson's Ratio
0.25

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.12862 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.12862 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.12862
Piezoelectric Modulus ‖eijmax
0.07426 C/m2
Crystallographic Direction vmax
1.00000
1.00000
1.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
6.09 -0.00 0.00
-0.00 6.09 0.00
-0.00 -0.00 6.09
Dielectric Tensor εij (total)
10.97 0.00 0.00
0.00 10.97 0.00
0.00 0.00 10.95
Polycrystalline dielectric constant εpoly
(electronic contribution)
6.09
Polycrystalline dielectric constant εpoly
(total)
10.96
Refractive Index n
2.47
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: N Ga_d
Final Energy/Atom
-6.1522 eV
Corrected Energy
-12.3045 eV
-12.3045 eV = -12.3045 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 41546
  • 156260
  • 67781
  • 157511

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)