material

ZnO

ID:

mp-2229

DOI:

10.17188/1197511


Tags: Zinc oxide - B1 Zincite Zinc oxide - rocksalt-type Zinc oxide - 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
Unknown
Formation Energy / Atom
-1.651 eV

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

Energy Above Hull / Atom
0.146 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
6.62 g/cm3

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

Decomposes To
ZnO
Band Gap
0.719 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

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]
CdTe (mp-406) <1 1 1> <1 1 1> 0.000 228.3
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.000 228.3
InSb (mp-20012) <1 1 1> <1 1 1> 0.002 228.3
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.006 244.7
Cu (mp-30) <1 0 0> <1 0 0> 0.007 169.4
LiF (mp-1138) <1 0 0> <1 0 0> 0.008 150.6
LiF (mp-1138) <1 1 0> <1 1 0> 0.008 213.0
GaAs (mp-2534) <1 1 1> <1 1 1> 0.008 228.3
Mg (mp-153) <1 1 1> <1 0 0> 0.016 150.6
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.016 225.9
LaAlO3 (mp-2920) <1 0 1> <1 1 1> 0.018 228.3
GaP (mp-2490) <1 0 0> <1 0 0> 0.026 150.6
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.026 213.0
BN (mp-984) <0 0 1> <1 0 0> 0.027 131.8
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.027 159.7
GaN (mp-804) <1 0 0> <1 1 0> 0.030 186.4
Si (mp-149) <1 0 0> <1 0 0> 0.030 150.6
CaCO3 (mp-3953) <1 1 0> <1 0 0> 0.034 150.6
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.034 150.6
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.036 282.4
CdS (mp-672) <0 0 1> <1 1 1> 0.039 293.5
Ge (mp-32) <1 1 1> <1 1 1> 0.041 228.3
Ga2O3 (mp-886) <1 0 -1> <1 1 1> 0.050 228.3
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.052 32.6
CsI (mp-614603) <1 0 0> <1 0 0> 0.054 244.7
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.061 150.6
SiC (mp-11714) <1 0 0> <1 1 0> 0.065 186.4
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.068 106.5
Ni (mp-23) <1 1 1> <1 1 0> 0.075 106.5
SiC (mp-7631) <1 1 0> <1 1 1> 0.081 163.0
Te2Mo (mp-602) <1 1 1> <1 0 0> 0.083 94.1
SiC (mp-7631) <1 0 0> <1 0 0> 0.095 94.1
ZnO (mp-2133) <1 1 0> <1 1 0> 0.096 239.6
ZnO (mp-2133) <0 0 1> <1 1 0> 0.100 186.4
LaAlO3 (mp-2920) <1 0 0> <1 0 0> 0.108 282.4
CaCO3 (mp-3953) <1 1 1> <1 0 0> 0.110 150.6
YVO4 (mp-19133) <1 0 1> <1 0 0> 0.113 282.4
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.113 239.6
CaCO3 (mp-3953) <1 0 1> <1 1 0> 0.119 266.2
InAs (mp-20305) <1 0 0> <1 0 0> 0.132 37.7
InAs (mp-20305) <1 1 0> <1 1 0> 0.138 53.2
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.141 79.9
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.144 357.7
Te2Mo (mp-602) <1 1 0> <1 1 0> 0.145 186.4
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.152 37.7
Te2W (mp-22693) <0 0 1> <1 1 0> 0.155 133.1
Mg (mp-153) <1 0 0> <1 1 0> 0.157 186.4
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.159 53.2
GaN (mp-804) <1 1 1> <1 0 0> 0.165 150.6
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.177 357.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
233 142 142 0 0 0
142 233 142 0 0 0
142 142 233 0 0 0
0 0 0 83 0 0
0 0 0 0 83 0
0 0 0 0 0 83
Compliance Tensor Sij (10-12Pa-1)
7.9 -3 -3 0 0 0
-3 7.9 -3 0 0 0
-3 -3 7.9 0 0 0
0 0 0 12.1 0 0
0 0 0 0 12.1 0
0 0 0 0 0 12.1
Shear Modulus GV
68 GPa
Bulk Modulus KV
172 GPa
Shear Modulus GR
63 GPa
Bulk Modulus KR
172 GPa
Shear Modulus GVRH
65 GPa
Bulk Modulus KVRH
172 GPa
Elastic Anisotropy
0.43
Poisson's Ratio
0.33

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: O Zn
Final Energy/Atom
-4.4038 eV
Corrected Energy
-9.5099 eV
-9.5099 eV = -8.8076 eV (uncorrected energy) - 0.7023 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 57156
  • 182358
  • 182359
  • 38222
  • 163381
  • 166358
  • 166359
  • 166360
  • 166357

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)