material

ZnO

ID:

mp-1986

DOI:

10.17188/1195051


Tags: Zinc oxide - B3 Zinc oxide - zinc-blende-type Zinc 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
Unknown
Formation Energy / Atom
-1.791 eV

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

Energy Above Hull / Atom
0.006 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
5.45 g/cm3

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

Decomposes To
ZnO
Band Gap
0.631 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
F43m [216]
Hall
F 4 2 3
Point Group
43m
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]
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.000 259.9
CdSe (mp-2691) <1 0 0> <1 0 0> 0.000 193.0
Cu (mp-30) <1 1 0> <1 1 0> 0.002 333.5
GaSb (mp-1156) <1 0 0> <1 0 0> 0.002 193.0
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.011 333.5
PbSe (mp-2201) <1 0 0> <1 0 0> 0.011 193.0
Ni (mp-23) <1 1 1> <1 1 1> 0.012 148.5
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.012 128.6
TePb (mp-19717) <1 0 0> <1 0 0> 0.016 42.9
TePb (mp-19717) <1 1 0> <1 1 0> 0.017 60.6
SiC (mp-8062) <1 0 0> <1 0 0> 0.021 171.5
C (mp-48) <0 0 1> <1 1 1> 0.022 37.1
BN (mp-984) <0 0 1> <1 1 1> 0.023 148.5
SiC (mp-8062) <1 1 0> <1 1 0> 0.023 242.6
SiC (mp-7631) <1 1 0> <1 1 0> 0.025 242.6
NaCl (mp-22862) <1 1 0> <1 1 0> 0.030 91.0
ZnO (mp-2133) <1 0 1> <1 0 0> 0.033 235.8
Au (mp-81) <1 1 0> <1 1 0> 0.037 272.9
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.040 193.0
Ag (mp-124) <1 0 0> <1 0 0> 0.044 85.8
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.045 21.4
YAlO3 (mp-3792) <0 1 1> <1 1 0> 0.046 242.6
ZnO (mp-2133) <0 0 1> <1 1 1> 0.048 37.1
InAs (mp-20305) <1 0 0> <1 0 0> 0.050 193.0
C (mp-48) <1 0 1> <1 0 0> 0.051 321.6
TiO2 (mp-2657) <1 1 1> <1 1 1> 0.051 259.9
TiO2 (mp-390) <1 0 0> <1 1 0> 0.052 333.5
NdGaO3 (mp-3196) <0 0 1> <1 1 1> 0.058 185.7
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.059 107.2
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.061 91.0
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.063 111.4
AlN (mp-661) <0 0 1> <1 1 1> 0.068 111.4
WSe2 (mp-1821) <1 1 1> <1 1 1> 0.071 259.9
SiC (mp-7631) <1 1 1> <1 1 0> 0.088 242.6
Ag (mp-124) <1 1 0> <1 1 0> 0.098 272.9
PbSe (mp-2201) <1 1 0> <1 1 0> 0.103 333.5
Au (mp-81) <1 0 0> <1 0 0> 0.108 85.8
SiC (mp-7631) <1 0 0> <1 1 0> 0.113 333.5
Al (mp-134) <1 1 0> <1 1 0> 0.118 91.0
Al (mp-134) <1 1 1> <1 1 1> 0.121 111.4
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.121 91.0
SiC (mp-11714) <0 0 1> <1 0 0> 0.126 171.5
AlN (mp-661) <1 1 0> <1 1 0> 0.129 242.6
LiNbO3 (mp-3731) <1 1 0> <1 0 0> 0.134 128.6
SiC (mp-7631) <0 0 1> <1 0 0> 0.135 171.5
DyScO3 (mp-31120) <0 0 1> <1 1 1> 0.137 185.7
KCl (mp-23193) <1 1 1> <1 0 0> 0.140 214.4
GaSb (mp-1156) <1 1 0> <1 1 0> 0.144 333.5
Te2W (mp-22693) <0 0 1> <1 1 0> 0.146 242.6
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.148 42.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
152 114 114 0 0 0
114 152 114 0 0 0
114 114 152 0 0 0
0 0 0 65 0 0
0 0 0 0 65 0
0 0 0 0 0 65
Compliance Tensor Sij (10-12Pa-1)
18.5 -7.9 -7.9 0 0 0
-7.9 18.5 -7.9 0 0 0
-7.9 -7.9 18.5 0 0 0
0 0 0 15.4 0 0
0 0 0 0 15.4 0
0 0 0 0 0 15.4
Shear Modulus GV
47 GPa
Bulk Modulus KV
127 GPa
Shear Modulus GR
33 GPa
Bulk Modulus KR
127 GPa
Shear Modulus GVRH
40 GPa
Bulk Modulus KVRH
127 GPa
Elastic Anisotropy
2.07
Poisson's Ratio
0.36

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 -0.65590 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.65590 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 -0.65590
Piezoelectric Modulus ‖eijmax
0.37868 C/m2
Crystallographic Direction vmax
1.00000
1.00000
1.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
6.01 -0.00 0.00
0.00 6.01 0.00
-0.00 -0.00 6.01
Dielectric Tensor εij (total)
11.36 -0.01 0.02
-0.01 11.33 0.00
0.02 0.00 11.35
Polycrystalline dielectric constant εpoly
(electronic contribution)
6.01
Polycrystalline dielectric constant εpoly
(total)
11.35
Refractive Index n
2.45
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Zn O
Final Energy/Atom
-4.5438 eV
Corrected Energy
-9.7899 eV
-9.7899 eV = -9.0876 eV (uncorrected energy) - 0.7023 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 162753
  • 647683
  • 182357
  • 163383

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)