mp-8883: GaAs (hexagonal, P6

material

GaAs

ID:

mp-8883

DOI:

10.17188/1312806

Electronic Structure
X-Ray Diffraction
X-Ray Absorption
Substrates
Elasticity
Piezoelectricity
Dielectric Properties
Similar Structures
Synthesis Descriptions
Calculation Summary
Provenance/Citation

Tags: Gallium arsenide

Material Details

Final Magnetic Moment 0.000 μ_B 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 -0.338 eV Calculated formation energy from the elements normalized to per atom in the unit cell.
Energy Above Hull / Atom 0.015 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 0.192 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

Electronic Structure

Band Structure and Density of States

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

X-Ray Diffraction

Select radiation source:

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:

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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]
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:

Visualize with ELATE

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 G_V 41 GPa	Bulk Modulus K_V 60 GPa
Shear Modulus G_R 39 GPa	Bulk Modulus K_R 60 GPa
Shear Modulus G_VRH 40 GPa	Bulk Modulus K_VRH 60 GPa
Elastic Anisotropy 0.20	Poisson's Ratio 0.23

Piezoelectricity

Reference for tensor and properties: Methodology

Piezoelectric Tensor e_ij (C/m²)
0.00000	0.00000	0.00000	0.00000	0.44097
0.00000	0.00000	0.00000	0.44098	0.00000
0.06766	0.06766	-0.50648	0.00000	0.00000

Piezoelectric Modulus ‖e_ij‖_max

0.51544 C/m²

Crystallographic Direction v_max
0.00000
-0.00000
-1.00000

Dielectric Properties

Reference for tensor and properties: Methodology

Dielectric Tensor ε_ij^∞ (electronic contribution)
89.58	0.00	0.00
0.00	89.58	0.00
0.00	0.00	28.09

Dielectric Tensor ε_ij (total)
91.34	0.00	0.00
0.00	91.34	0.00
0.00	0.00	30.82

Polycrystalline dielectric constant ε_poly^∞
(electronic contribution)

69.08

Polycrystalline dielectric constant ε_poly
(total)

71.17

Refractive Index n

8.31

Potentially ferroelectric?

Unknown

Similar Structures

Explanation of dissimilarity measure: Documentation.

material	dissimilarity	E_hull	# of elements
BeSiN₂ (mp-7913)	0.0696	0.000	3
LiInSe₂ (mp-20310)	0.0998	0.001	3
ZnSnN₂ (mp-1029469)	0.0760	0.000	3
Zn₂SbN₃ (mp-1029334)	0.1466	0.006	3
Cu₃AsS₄ (mp-3345)	0.1660	0.000	3
CoCu₂SiS₄ (mp-556830)	0.2877	0.065	4
Li₂ZnSnS₄ (mp-555186)	0.1848	0.000	4
ZnCu₂GeS₄ (mp-6408)	0.2814	0.000	4
CoCu₂SiS₄ (mp-11769)	0.2839	0.065	4
ZnCu₂SiTe₄ (mp-1078498)	0.2889	0.000	4
ZnSe (mp-380)	0.0070	0.005	2
GaP (mp-8882)	0.0050	0.011	2
CuI (mp-569346)	0.0036	0.009	2
ZnTe (mp-8884)	0.0072	0.005	2
SiGe (mp-978534)	0.0047	0.041	2
Ge (mp-1007760)	0.0040	0.022	1
Si (mp-165)	0.0109	0.013	1
C (mp-611426)	0.2098	0.146	1
C (mp-47)	0.0222	0.162	1
Ge (mp-1091415)	0.2249	0.014	1

Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). E_hull: energy above hull per atom [eV].

Synthesis Descriptions

10.1016/j.apsusc.2009.05.159

All samples were grown by solid-source molecular beam epitaxy (MBE). GaAs (001) substrates were degreased and etched by using NH4OH solution. Then they were mounted on Mo-holder using indium. The su [...]

10.1016/j.physe.2004.08.035

To grow QDs, first, a 70-nm-thick GaAs buffer layer was deposited by MBE on a (001) semi-insulating GaAs substrate, sequentially followed by a 50-nm-thick Al0.3Ga0.7As layer, 20 periods of 2-nm-thic [...]

Explore more synthesis descriptions for materials of composition GaAs.

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 As	Final Energy/Atom -4.1813 eV
Corrected Energy -16.7253 eV How do we arrive at this value? -16.7253 eV = -16.7253 eV (uncorrected energy) Definitions of corrections

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation

ICSD IDs

190423
67773

Submitted by

Materials Project

User remarks:

Gallium arsenide

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)

material

GaAs

ID:

mp-8883

DOI:

10.17188/1312806

BibTeX Citation

Material Details

Final Magnetic Moment

Magnetic Ordering

Formation Energy / Atom

Energy Above Hull / Atom

Density

Decomposes To

Band Gap

Space Group

Hermann Mauguin

Hall

Point Group

Crystal System

Electronic Structure

Band Structure and Density of States

X-Ray Diffraction

X-Ray Absorption Spectra

Substrates

Elasticity

Stiffness Tensor Cij (GPa)

Compliance Tensor Sij (10-12Pa-1)

Shear Modulus GV

Bulk Modulus KV

Shear Modulus GR

Bulk Modulus KR

Shear Modulus GVRH

Bulk Modulus KVRH

Elastic Anisotropy

Poisson's Ratio

Piezoelectricity

Piezoelectric Tensor eij (C/m2)

Piezoelectric Modulus ‖eij‖max

Crystallographic Direction vmax

Dielectric Properties

Dielectric Tensor εij∞ (electronic contribution)

Dielectric Tensor εij (total)

Polycrystalline dielectric constant εpoly∞ (electronic contribution)

Polycrystalline dielectric constant εpoly (total)

Refractive Index n

Potentially ferroelectric?

Similar Structures

Synthesis Descriptions

Calculation Summary

Elasticity

Structure Optimization

Run Type

Energy Cutoff

# of K-points

U Values

Pseudopotentials

Final Energy/Atom

Corrected Energy

Energy Corrections

MPRelaxSet Potcar Correction

MP Gas Correction

MP Anion Correction

MP Advanced Correction

Detailed input parameters and outputs for all calculations

JSON History

BibTex Citation

ICSD IDs

Submitted by

User remarks:

Compliance Tensor Sij (10^-12Pa^-1)

Shear Modulus G_V

Bulk Modulus K_V

Shear Modulus G_R

Bulk Modulus K_R

Shear Modulus G_VRH

Bulk Modulus K_VRH

Piezoelectric Tensor e_ij (C/m²)

Piezoelectric Modulus ‖e_ij‖_max

Crystallographic Direction v_max

Dielectric Tensor ε_ij^∞ (electronic contribution)

Dielectric Tensor ε_ij (total)

Polycrystalline dielectric constant ε_poly^∞
(electronic contribution)

Polycrystalline dielectric constant ε_poly
(total)