material

GaAs

ID:

mp-8883

DOI:

10.17188/1312806


Tags: Gallium arsenide

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
-0.337 eV

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

Energy Above Hull / Atom
0.013 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
5.05 g/cm3

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

Decomposes To
GaAs
Band Gap
0.194 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]
SiC (mp-8062) <1 1 1> <0 0 1> 0.000 99.6
Ag (mp-124) <1 1 1> <0 0 1> 0.002 270.4
CdTe (mp-406) <1 1 1> <0 0 1> 0.005 227.7
GaN (mp-804) <0 0 1> <0 0 1> 0.006 170.8
InP (mp-20351) <1 1 1> <0 0 1> 0.006 185.0
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.007 56.9
NdGaO3 (mp-3196) <1 1 0> <1 1 1> 0.008 245.0
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.008 227.7
AlN (mp-661) <1 1 0> <1 0 1> 0.010 244.7
InSb (mp-20012) <1 1 1> <0 0 1> 0.010 227.7
Te2W (mp-22693) <0 1 1> <1 1 0> 0.013 234.5
Cu (mp-30) <1 1 1> <0 0 1> 0.017 270.4
C (mp-48) <0 0 1> <0 0 1> 0.018 99.6
CdS (mp-672) <0 0 1> <0 0 1> 0.020 185.0
GaAs (mp-2534) <1 1 1> <0 0 1> 0.022 56.9
PbSe (mp-2201) <1 1 1> <0 0 1> 0.023 270.4
Ni (mp-23) <1 0 0> <1 1 1> 0.025 49.0
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.026 189.5
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.028 185.0
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.030 324.9
SiO2 (mp-6930) <1 0 1> <1 1 1> 0.030 245.0
BN (mp-984) <0 0 1> <0 0 1> 0.032 170.8
CaF2 (mp-2741) <1 0 0> <1 1 1> 0.035 245.0
BaF2 (mp-1029) <1 0 0> <1 1 1> 0.041 196.0
GaN (mp-804) <1 0 0> <1 0 0> 0.041 135.4
GaSb (mp-1156) <1 1 1> <0 0 1> 0.045 270.4
NdGaO3 (mp-3196) <1 1 1> <1 0 1> 0.046 275.3
InSb (mp-20012) <1 1 0> <1 1 0> 0.048 187.6
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.050 81.2
NaCl (mp-22862) <1 0 0> <1 0 0> 0.052 162.5
CsI (mp-614603) <1 0 0> <1 1 1> 0.053 245.0
CdTe (mp-406) <1 1 0> <1 1 0> 0.056 187.6
Al (mp-134) <1 0 0> <1 0 0> 0.064 81.2
Ge (mp-32) <1 1 1> <0 0 1> 0.064 56.9
ZrO2 (mp-2858) <0 1 1> <1 0 1> 0.065 275.3
GaP (mp-2490) <1 0 0> <1 1 1> 0.066 245.0
CdSe (mp-2691) <1 1 1> <0 0 1> 0.067 270.4
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.070 243.7
SiC (mp-7631) <1 1 0> <1 0 1> 0.072 244.7
PbSe (mp-2201) <1 0 0> <1 1 1> 0.076 196.0
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.077 270.4
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.077 243.7
PbS (mp-21276) <1 1 1> <0 0 1> 0.086 185.0
SiC (mp-11714) <1 0 1> <1 0 0> 0.089 162.5
MgF2 (mp-1249) <1 0 1> <1 0 1> 0.091 183.5
SiC (mp-11714) <1 1 1> <0 0 1> 0.093 327.3
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.096 185.0
TiO2 (mp-390) <1 1 1> <0 0 1> 0.100 327.3
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.100 185.0
NdGaO3 (mp-3196) <1 0 0> <1 0 1> 0.101 305.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
118 35 24 0 0 0
35 118 24 0 0 0
24 24 138 0 0 0
0 0 0 33 0 0
0 0 0 0 33 0
0 0 0 0 0 41
Compliance Tensor Sij (10-12Pa-1)
9.5 -2.6 -1.2 0 0 0
-2.6 9.5 -1.2 0 0 0
-1.2 -1.2 7.6 0 0 0
0 0 0 30.5 0 0
0 0 0 0 30.5 0
0 0 0 0 0 24.2
Shear Modulus GV
41 GPa
Bulk Modulus KV
60 GPa
Shear Modulus GR
39 GPa
Bulk Modulus KR
60 GPa
Shear Modulus GVRH
40 GPa
Bulk Modulus KVRH
60 GPa
Elastic Anisotropy
0.20
Poisson's Ratio
0.23

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00000 0.44098 0.00000
0.00000 0.00000 0.00000 0.44098 0.00000 0.00000
0.06766 0.06766 -0.50648 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
0.50648 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
40
U Values
--
Pseudopotentials
VASP PAW: Ga_d As
Final Energy/Atom
-4.1817 eV
Corrected Energy
-16.7266 eV
-16.7266 eV = -16.7266 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 67773

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)