material

GaCuO2

ID:

mp-4280

DOI:

10.17188/1208029


Tags: Copper(I) gallium oxide Delafossite-(Ga) R

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
-1.686 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
6.04 g/cm3

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

Decomposes To
Stable
Band Gap
0.983 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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal

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]
KCl (mp-23193) <1 1 1> <0 0 1> 0.001 70.8
Ni (mp-23) <1 1 1> <0 0 1> 0.001 149.4
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.001 23.6
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.002 196.6
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.002 196.6
MgO (mp-1265) <1 1 1> <0 0 1> 0.003 31.5
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.003 125.8
WSe2 (mp-1821) <1 1 0> <1 0 0> 0.006 261.0
BN (mp-984) <0 0 1> <0 0 1> 0.009 70.8
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.009 23.6
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.010 243.8
AlN (mp-661) <0 0 1> <0 0 1> 0.013 102.2
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.020 31.5
Al (mp-134) <1 1 1> <0 0 1> 0.020 196.6
LiNbO3 (mp-3731) <1 0 0> <0 0 1> 0.021 220.2
LiTaO3 (mp-3666) <1 0 1> <0 0 1> 0.023 228.0
PbS (mp-21276) <1 0 0> <0 0 1> 0.031 251.6
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.032 102.2
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.032 141.5
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.034 220.2
CaCO3 (mp-3953) <1 0 0> <1 0 0> 0.036 261.0
InP (mp-20351) <1 1 1> <0 0 1> 0.039 243.8
InAs (mp-20305) <1 1 1> <0 0 1> 0.054 196.6
GaTe (mp-542812) <0 1 0> <0 0 1> 0.054 188.7
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.057 220.2
MgO (mp-1265) <1 0 0> <0 0 1> 0.063 125.8
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.066 196.6
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.067 220.2
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.067 141.5
DyScO3 (mp-31120) <0 1 1> <0 0 1> 0.072 322.4
Mg (mp-153) <1 0 0> <0 0 1> 0.073 149.4
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.076 290.9
LiTaO3 (mp-3666) <1 0 0> <0 0 1> 0.077 220.2
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.079 212.3
C (mp-48) <1 0 0> <0 0 1> 0.085 212.3
TbScO3 (mp-31119) <0 1 1> <0 0 1> 0.092 322.4
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.094 261.0
CdS (mp-672) <1 0 1> <0 0 1> 0.098 165.1
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.099 322.4
GaSe (mp-1943) <0 0 1> <0 0 1> 0.102 149.4
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.102 220.2
C (mp-66) <1 0 0> <0 0 1> 0.104 141.5
InP (mp-20351) <1 1 0> <0 0 1> 0.110 251.6
Ni (mp-23) <1 1 0> <0 0 1> 0.113 157.3
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.114 220.2
InP (mp-20351) <1 0 0> <0 0 1> 0.116 251.6
GaN (mp-804) <1 0 0> <0 0 1> 0.129 149.4
NdGaO3 (mp-3196) <1 1 1> <1 1 0> 0.131 271.2
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.134 243.8
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.143 283.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
225 81 92 4 0 0
81 225 92 -4 0 0
92 92 445 -0 0 0
4 -4 -0 30 0 0
0 0 0 0 30 4
0 0 0 0 4 72
Compliance Tensor Sij (10-12Pa-1)
5.4 -1.6 -0.8 -0.8 0 0
-1.6 5.4 -0.8 0.8 0 0
-0.8 -0.8 2.6 0 0 0
-0.8 0.8 0 33.1 0 0
0 0 0 0 33.1 -1.7
0 0 0 0 -1.7 14
Shear Modulus GV
69 GPa
Bulk Modulus KV
158 GPa
Shear Modulus GR
49 GPa
Bulk Modulus KR
144 GPa
Shear Modulus GVRH
59 GPa
Bulk Modulus KVRH
151 GPa
Elastic Anisotropy
2.10
Poisson's Ratio
0.33

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
6.18 -0.05 -0.30
-0.05 6.23 -0.18
-0.30 -0.18 5.11
Dielectric Tensor εij (total)
11.73 -0.16 -1.06
-0.16 11.90 -0.64
-1.06 -0.64 7.88
Polycrystalline dielectric constant εpoly
(electronic contribution)
5.84
Polycrystalline dielectric constant εpoly
(total)
10.50
Refractive Index n
2.42
Potentially ferroelectric?
True

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: O Cu_pv Ga_d
Final Energy/Atom
-5.5854 eV
Corrected Energy
-23.7462 eV
-23.7462 eV = -22.3417 eV (uncorrected energy) - 1.4046 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 25594
  • 60846

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)