material

GaN
ID:

mp-2853
DOI:

10.17188/1202616

Tags: Gallium nitride - HP High pressure experimental phase Gallium nitride Gallium nitride - rocksalt type (HP) Gallium nitride - NaCl-type, HP

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
NM
Formation Energy / Atom
-0.189 eV

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

Energy Above Hull / Atom
0.479 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
0.509 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

Electronic Structure

Topological data for ICSD ID 41500 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations

Band Structure and Density of States

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

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • 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:
Visualize with ELATE
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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Sr4SO3 (mp-1079788) 0.0000 0.200 3
BaSr3O4 (mp-984729) 0.0000 0.044 3
ScH4Pd3 (mp-981386) 0.0000 0.039 3
Sr3CdO4 (mp-981103) 0.0000 0.019 3
SrCa3O4 (mp-978844) 0.0000 0.040 3
USb (mp-519) 0.0000 0.071 2
DyN (mp-1410) 0.0000 0.000 2
CdTe (mp-2388) 0.0000 0.170 2
NdS (mp-1748) 0.0000 0.000 2
PaO (mp-2735) 0.0000 0.250 2
As (mp-10) 0.0000 0.126 1
Sc (mp-1008681) 0.0000 0.719 1
Ca (mp-10683) 0.0000 0.393 1
C (mp-998866) 0.0000 2.763 1
Sb (mp-133) 0.0000 0.051 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

10.1016/j.apsusc.2012.03.165
Ni(20nm)/Au(80nm) contacts were deposited on p-type Mg-doped GaN epilayers grown on sapphire and subjected to rapid annealing up to 700C in two different atmospheres, i.e., a N2/O2 mixture (simila [...]
10.1016/j.matchemphys.2016.07.018
Prior to the growth of ZnO-NRs, 500nm thick GaN films were deposited on Si (100) substrates by rf reactive sputtering of a GaAs target in 100% N2 at 700C [35]. ZnO seed layers of 10nm, 50nm and 1 [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition GaN.

Text computed by synthesisproject.org.

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Ga_d N
Final Energy/Atom
-5.6796 eV
Corrected Energy
-11.7201 eV
Uncorrected energy = -11.3591 eV Composition-based energy adjustment (-0.361 eV/atom x 1.0 atoms) = -0.3610 eV Corrected energy = -11.7201 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 156261
  • 41500
  • 155050
  • 157513
Submitted by
User remarks:
  • Gallium nitride - rocksalt type (HP)

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)