material

GaN

ID:

mp-804

DOI:

10.17188/1268467


Tags: Gallium nitride - thick layer Gallium nitride - nanocrystalline Gallium nitride - wurtzite-type Gallium nitride - wurtzite 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
-0.666 eV

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

Energy Above Hull / Atom
0.000 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
Stable
Band Gap
1.743 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
P63mc [186]
Hall
P 6c 2c
Point Group
6mm
Crystal System
hexagonal

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]
TePb (mp-19717) <1 1 1> <0 0 1> 0.000 224.0
SiC (mp-11714) <0 0 1> <0 0 1> 0.005 107.5
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.005 53.8
SiC (mp-7631) <0 0 1> <0 0 1> 0.008 107.5
PbS (mp-21276) <1 1 1> <0 0 1> 0.017 62.7
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.018 116.8
CsI (mp-614603) <1 1 1> <0 0 1> 0.019 107.5
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.022 219.1
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.031 84.3
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.035 170.2
Au (mp-81) <1 0 0> <1 0 1> 0.040 209.9
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.041 116.5
LiTaO3 (mp-3666) <1 0 0> <1 1 0> 0.046 146.0
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.046 87.6
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.048 185.4
LiF (mp-1138) <1 1 1> <0 0 1> 0.052 116.5
CdS (mp-672) <1 1 0> <1 0 1> 0.062 248.1
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.062 161.3
GaAs (mp-2534) <1 1 1> <0 0 1> 0.070 170.2
TiO2 (mp-2657) <1 0 1> <1 1 1> 0.073 152.7
TeO2 (mp-2125) <0 1 0> <1 1 0> 0.075 204.3
WS2 (mp-224) <1 0 1> <1 0 0> 0.078 185.4
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.079 143.3
CdS (mp-672) <1 1 1> <0 0 1> 0.080 313.6
MoS2 (mp-1434) <1 0 1> <0 0 1> 0.085 206.0
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.088 134.4
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.098 277.7
NaCl (mp-22862) <1 1 1> <0 0 1> 0.098 170.2
Ag (mp-124) <1 0 0> <1 0 1> 0.101 209.9
CdS (mp-672) <1 0 1> <1 0 1> 0.103 229.0
Ga2O3 (mp-886) <0 1 0> <1 0 1> 0.105 286.3
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.106 252.8
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.112 215.0
Mg (mp-153) <1 0 0> <1 0 0> 0.114 16.9
Mg (mp-153) <1 1 0> <1 1 0> 0.114 29.2
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.116 87.6
BN (mp-984) <1 0 1> <0 0 1> 0.116 224.0
Mg (mp-153) <1 1 1> <1 1 1> 0.117 30.5
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.120 116.5
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.121 116.5
InAs (mp-20305) <1 0 0> <1 1 1> 0.124 152.7
Mg (mp-153) <1 0 1> <1 0 1> 0.126 19.1
ZnTe (mp-2176) <1 0 0> <1 1 1> 0.128 152.7
YAlO3 (mp-3792) <0 1 1> <1 1 0> 0.129 146.0
MoSe2 (mp-1634) <1 0 0> <1 1 1> 0.137 152.7
SiC (mp-8062) <1 0 0> <1 1 1> 0.146 152.7
Ge (mp-32) <1 1 1> <0 0 1> 0.153 170.2
SiC (mp-7631) <1 0 0> <1 0 0> 0.154 185.4
SiC (mp-11714) <1 0 0> <1 0 0> 0.158 185.4
InP (mp-20351) <1 1 0> <0 0 1> 0.163 250.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
325 112 78 0 0 0
112 325 78 0 0 0
78 78 358 0 0 0
0 0 0 90 0 0
0 0 0 0 90 0
0 0 0 0 0 107
Compliance Tensor Sij (10-12Pa-1)
3.6 -1.1 -0.5 0 0 0
-1.1 3.6 -0.5 0 0 0
-0.5 -0.5 3 0 0 0
0 0 0 11.1 0 0
0 0 0 0 11.1 0
0 0 0 0 0 9.4
Shear Modulus GV
107 GPa
Bulk Modulus KV
172 GPa
Shear Modulus GR
104 GPa
Bulk Modulus KR
172 GPa
Shear Modulus GVRH
105 GPa
Bulk Modulus KVRH
172 GPa
Elastic Anisotropy
0.13
Poisson's Ratio
0.25

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00000 -0.13932 0.00000
0.00000 0.00000 0.00000 -0.13932 0.00000 0.00000
-0.28982 -0.28982 0.46451 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
0.46451 C/m2
Crystallographic Direction vmax
0.00000
0.00000
1.00000

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
42
U Values
--
Pseudopotentials
VASP PAW: N Ga_d
Final Energy/Atom
-6.1575 eV
Corrected Energy
-24.6298 eV
-24.6298 eV = -24.6298 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 153888
  • 153889
  • 153890
  • 153891
  • 87830
  • 25676
  • 41543
  • 157512
  • 41481
  • 54698
  • 41483
  • 34476
  • 181358
  • 42000
  • 156259
  • 157398
  • 67769
  • 634715
  • 153887

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)