material

Ga2O3
ID:

mp-886
DOI:

10.17188/1312771

Tags: Gallium trioxide Gallium oxide

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
-2.278 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
5.68 g/cm3

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

Decomposes To
Stable
Band Gap
2.041 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
C2/m [12]
Hall
-C 2y
Point Group
2/m
Crystal System
monoclinic

Electronic Structure

Topological data for ICSD ID 34243 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]
Te2Mo (mp-602) <0 0 1> <1 0 -1> 0.000 76.8
PbSe (mp-2201) <1 1 0> <1 1 0> 0.008 220.1
GaTe (mp-542812) <1 0 0> <1 0 -1> 0.011 268.7
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.015 72.5
NdGaO3 (mp-3196) <1 1 0> <1 0 -1> 0.016 307.0
GaSb (mp-1156) <1 1 0> <1 1 0> 0.022 220.1
GaP (mp-2490) <1 1 0> <1 0 0> 0.034 344.2
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.039 344.2
CdSe (mp-2691) <1 1 0> <1 1 0> 0.039 220.1
SiC (mp-11714) <0 0 1> <1 0 -1> 0.040 115.1
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.044 344.2
InAs (mp-20305) <1 0 0> <1 0 0> 0.045 344.2
SiC (mp-7631) <0 0 1> <1 0 -1> 0.046 115.1
SiC (mp-7631) <1 0 1> <1 0 -1> 0.048 191.9
WSe2 (mp-1821) <1 0 1> <1 0 0> 0.055 308.0
CsI (mp-614603) <1 0 0> <1 0 -1> 0.055 307.0
CaF2 (mp-2741) <1 0 0> <1 0 -1> 0.058 153.5
SiC (mp-8062) <1 1 1> <1 0 -1> 0.060 230.3
BaF2 (mp-1029) <1 1 1> <1 0 0> 0.065 271.7
GaN (mp-804) <1 0 1> <1 0 1> 0.067 230.8
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.070 308.0
GaN (mp-804) <1 1 1> <1 0 -1> 0.072 153.5
AlN (mp-661) <1 1 1> <1 0 0> 0.074 199.3
NaCl (mp-22862) <1 0 0> <1 1 0> 0.077 293.5
InP (mp-20351) <1 1 1> <1 0 0> 0.094 308.0
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.095 271.7
TePb (mp-19717) <1 0 0> <1 0 0> 0.099 344.2
SrTiO3 (mp-4651) <0 0 1> <1 0 -1> 0.099 153.5
GaP (mp-2490) <1 0 0> <1 0 -1> 0.100 153.5
CdSe (mp-2691) <1 0 0> <1 0 0> 0.102 344.2
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.106 217.4
GaN (mp-804) <1 0 0> <1 0 -1> 0.113 153.5
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.114 289.9
Au (mp-81) <1 1 1> <0 1 0> 0.114 213.3
GaSe (mp-1943) <1 0 0> <1 0 0> 0.114 271.7
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.116 199.3
PbSe (mp-2201) <1 1 1> <1 0 0> 0.122 271.7
C (mp-66) <1 1 0> <1 0 1> 0.125 323.1
TeO2 (mp-2125) <0 1 0> <1 0 0> 0.127 271.7
GaSb (mp-1156) <1 0 0> <1 0 0> 0.128 344.2
LaF3 (mp-905) <1 0 0> <1 0 1> 0.130 323.1
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.130 144.9
ZnO (mp-2133) <0 0 1> <1 1 -1> 0.130 242.4
Mg (mp-153) <1 1 1> <1 0 -1> 0.136 153.5
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.142 220.1
SrTiO3 (mp-4651) <1 1 0> <1 0 -1> 0.150 307.0
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.150 271.7
Ni (mp-23) <1 1 1> <1 0 0> 0.153 344.2
C (mp-48) <0 0 1> <1 0 0> 0.155 90.6
BN (mp-984) <1 1 0> <1 0 0> 0.159 271.7
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
199 112 125 0 -2 0
112 312 62 0 1 0
125 62 298 0 17 0
0 0 0 39 0 3
-2 1 17 0 77 0
0 0 0 3 0 95
Compliance Tensor Sij (10-12Pa-1)
8.2 -2.4 -3 0 0.9 0
-2.4 4 0.2 0 -0.1 0
-3 0.2 4.7 0 -1.1 0
0 0 0 26 0 -0.9
0.9 -0.1 -1.1 0 13.3 0
0 0 0 -0.9 0 10.6
Shear Modulus GV
76 GPa
Bulk Modulus KV
156 GPa
Shear Modulus GR
63 GPa
Bulk Modulus KR
154 GPa
Shear Modulus GVRH
69 GPa
Bulk Modulus KVRH
155 GPa
Elastic Anisotropy
1.05
Poisson's Ratio
0.31

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
4.08 -0.00 0.02
-0.00 4.17 -0.00
0.02 -0.00 4.19
Dielectric Tensor εij (total)
11.32 -0.00 -0.00
-0.00 11.51 -0.00
-0.00 -0.00 13.82
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
4.15
Polycrystalline dielectric constant εpoly
(total)
12.22
Refractive Index n
2.04
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Li2Mn3F8 (mp-764905) 0.3595 0.039 3
Ti3Zn2O8 (mp-29104) 0.3590 0.000 3
ZnFeO3 (mp-769901) 0.3615 0.445 3
ZnCoO3 (mp-765818) 0.3434 0.060 3
LiFeF3 (mp-777393) 0.2764 0.389 3
Li3V2OF7 (mp-764195) 0.4177 0.046 4
LiFeOF2 (mp-850136) 0.3585 0.024 4
LiVCuO4 (mp-764692) 0.4151 0.084 4
LiMnOF2 (mp-777099) 0.2546 0.023 4
LiVOF2 (mp-765452) 0.3208 0.018 4
Fe21O32 (mp-698578) 0.4606 0.195 2
Mn2O3 (mp-779818) 0.4983 0.079 2
Fe43O64 (mp-705779) 0.5389 0.120 2
Fe5O8 (mp-543082) 0.4992 0.163 2
Al2O3 (mp-7048) 0.1064 0.009 2
Li4CrTe2WO12 (mp-775509) 0.7205 0.109 5
LiAlPO4F (mp-41795) 0.7204 0.009 5
Na2TiZn2SiO7 (mp-13810) 0.6103 0.000 5
Na2TiZn2GeO7 (mp-14065) 0.6177 0.007 5
Ti2Be3Zn(SiO4)3 (mvc-10526) 0.6977 0.244 5
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

10.1002/adfm.201001140
Fabrication of the Bridged -Ga2O3NWs:Au pads with a thickness of 2 nm were sputtered on quartz substrates through a metal physical mask. The distance between two facing pads was 100 m. -Ga2O3 NW [...]
10.1007/s10853-013-7811-x
Undoped Ga2O3 nanowires have been synthesized by a thermal evaporation method from a metallic gallium source. The thermal treatment was conducted at 1100C during 10h in an open furnace. Large quant [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition Ga2O3.

Text computed by synthesisproject.org.

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
700 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Ga_d O
Final Energy/Atom
-6.0368 eV
Corrected Energy
-64.4900 eV
Uncorrected energy = -60.3680 eV Composition-based energy adjustment (-0.687 eV/atom x 6.0 atoms) = -4.1220 eV Corrected energy = -64.4900 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 34243
  • 603563
  • 166198
  • 83645
  • 184327
Submitted by
User remarks:
  • Gallium oxide - beta

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)