material

GaN

ID:

mp-2853

DOI:

10.17188/1202616


Tags: Gallium nitride - NaCl-type, HP Gallium nitride - HP Gallium nitride - rocksalt type (HP) 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
-0.188 eV

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

Energy Above Hull / Atom
0.478 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
7.14 g/cm3

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

Decomposes To
GaN
Band Gap
0.395 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.002 283.7
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.002 72.9
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.003 103.2
Fe3O4 (mp-19306) <1 1 1> <1 1 1> 0.003 126.3
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.004 145.9
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.004 206.3
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.006 94.8
KCl (mp-23193) <1 0 0> <1 0 0> 0.008 164.1
KCl (mp-23193) <1 1 0> <1 1 0> 0.009 232.1
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.015 164.1
MoS2 (mp-1434) <1 0 0> <1 0 0> 0.022 273.6
Al (mp-134) <1 0 0> <1 0 0> 0.029 145.9
MgO (mp-1265) <1 0 0> <1 0 0> 0.031 18.2
Al (mp-134) <1 1 0> <1 1 0> 0.032 206.3
GaN (mp-804) <1 1 0> <1 1 0> 0.034 232.1
MgO (mp-1265) <1 1 0> <1 1 0> 0.035 25.8
TiO2 (mp-390) <0 0 1> <1 0 0> 0.036 72.9
MgO (mp-1265) <1 1 1> <1 1 1> 0.036 31.6
Ge (mp-32) <1 1 0> <1 1 0> 0.036 283.7
GaAs (mp-2534) <1 0 0> <1 0 0> 0.038 164.1
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.055 221.1
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.059 94.8
Mg (mp-153) <1 1 0> <1 1 0> 0.060 232.1
C (mp-48) <0 0 1> <1 0 0> 0.081 127.7
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.085 77.4
C (mp-48) <1 1 1> <1 0 0> 0.086 200.6
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.087 232.1
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.096 154.7
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.097 273.6
Ge (mp-32) <1 0 0> <1 0 0> 0.098 164.1
GaAs (mp-2534) <1 1 0> <1 1 0> 0.099 283.7
PbS (mp-21276) <1 0 0> <1 0 0> 0.102 36.5
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.103 145.9
C (mp-66) <1 0 0> <1 0 0> 0.104 164.1
PbS (mp-21276) <1 1 0> <1 1 0> 0.116 51.6
Ni (mp-23) <1 1 0> <1 1 0> 0.121 51.6
NaCl (mp-22862) <1 0 0> <1 0 0> 0.124 164.1
LiAlO2 (mp-3427) <0 0 1> <1 1 1> 0.140 221.1
TePb (mp-19717) <1 1 1> <1 1 1> 0.148 221.1
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.154 283.7
GaN (mp-804) <0 0 1> <1 1 0> 0.154 180.5
CdWO4 (mp-19387) <0 1 0> <1 1 1> 0.155 347.5
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.158 126.3
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.159 126.3
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.171 218.8
LiAlO2 (mp-3427) <1 0 1> <1 1 1> 0.175 347.5
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.175 346.5
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.185 180.5
NaCl (mp-22862) <1 1 1> <1 1 1> 0.192 221.1
CdS (mp-672) <1 0 0> <1 0 0> 0.193 145.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
315 156 156 0 0 0
156 315 156 0 0 0
156 156 315 0 0 0
0 0 0 205 0 0
0 0 0 0 205 0
0 0 0 0 0 205
Compliance Tensor Sij (10-12Pa-1)
4.7 -1.6 -1.6 0 0 0
-1.6 4.7 -1.6 0 0 0
-1.6 -1.6 4.7 0 0 0
0 0 0 4.9 0 0
0 0 0 0 4.9 0
0 0 0 0 0 4.9
Shear Modulus GV
155 GPa
Bulk Modulus KV
209 GPa
Shear Modulus GR
126 GPa
Bulk Modulus KR
209 GPa
Shear Modulus GVRH
140 GPa
Bulk Modulus KVRH
209 GPa
Elastic Anisotropy
1.16
Poisson's Ratio
0.23

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
-5.6792 eV
Corrected Energy
-11.3584 eV
-11.3584 eV = -11.3584 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 157513
  • 155050
  • 41500
  • 156261

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)