material

ZnTe

ID:

mp-8884

DOI:

10.17188/1312807


Tags: Zinc telluride

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
-0.462 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
5.41 g/cm3

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

Decomposes To
ZnTe
Band Gap
1.101 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

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
LiF (mp-1138) <1 1 1> <0 0 1> 0.000 115.5
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.000 115.5
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.001 198.1
InAs (mp-20305) <1 1 1> <0 0 1> 0.003 66.0
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.006 66.0
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.010 66.0
CdS (mp-672) <1 0 0> <1 0 0> 0.011 344.7
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.014 282.1
InP (mp-20351) <1 0 0> <1 1 1> 0.015 283.7
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.016 198.1
C (mp-66) <1 1 1> <0 0 1> 0.016 66.0
CdS (mp-672) <0 0 1> <0 0 1> 0.017 198.1
Au (mp-81) <1 0 0> <1 1 1> 0.019 226.9
C (mp-48) <0 0 1> <0 0 1> 0.019 148.5
BN (mp-984) <0 0 1> <0 0 1> 0.020 16.5
ZnO (mp-2133) <0 0 1> <0 0 1> 0.021 66.0
DyScO3 (mp-31120) <1 1 1> <1 0 0> 0.022 282.1
WS2 (mp-224) <0 0 1> <0 0 1> 0.031 115.5
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.031 115.5
GaN (mp-804) <0 0 1> <0 0 1> 0.032 115.5
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.034 66.0
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.038 344.7
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.040 214.6
TbScO3 (mp-31119) <1 1 1> <1 0 0> 0.043 282.1
KCl (mp-23193) <1 1 1> <0 0 1> 0.044 214.6
Ag (mp-124) <1 0 0> <1 1 1> 0.045 226.9
YVO4 (mp-19133) <1 1 1> <1 0 1> 0.047 247.9
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.049 156.7
TiO2 (mp-2657) <1 1 0> <1 0 1> 0.049 177.1
Cu (mp-30) <1 0 0> <1 0 0> 0.051 156.7
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.055 247.6
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.057 219.4
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.058 264.1
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.058 282.1
TiO2 (mp-390) <1 0 0> <0 0 1> 0.060 148.5
SiC (mp-7631) <1 1 1> <1 0 1> 0.062 247.9
C (mp-66) <1 1 0> <1 0 0> 0.065 219.4
KP(HO2)2 (mp-23959) <0 1 1> <1 1 0> 0.067 108.6
LaF3 (mp-905) <0 0 1> <1 1 0> 0.067 271.4
LaAlO3 (mp-2920) <1 0 0> <1 0 0> 0.069 282.1
Cu (mp-30) <1 1 0> <1 0 0> 0.070 219.4
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.071 198.1
Mg (mp-153) <0 0 1> <0 0 1> 0.073 115.5
YAlO3 (mp-3792) <1 1 1> <0 0 1> 0.073 313.6
CdSe (mp-2691) <1 1 1> <0 0 1> 0.079 66.0
Ge (mp-32) <1 1 0> <0 0 1> 0.090 330.1
CdTe (mp-406) <1 1 0> <0 0 1> 0.092 247.6
TiO2 (mp-390) <1 0 1> <0 0 1> 0.096 313.6
WSe2 (mp-1821) <1 1 0> <0 0 1> 0.097 264.1
InSb (mp-20012) <1 1 0> <0 0 1> 0.099 247.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
75 32 23 0 0 0
32 75 23 0 0 0
23 23 87 0 0 0
0 0 0 18 0 0
0 0 0 0 18 0
0 0 0 0 0 22
Compliance Tensor Sij (10-12Pa-1)
16.8 -6.2 -2.7 0 0 0
-6.2 16.8 -2.7 0 0 0
-2.7 -2.7 12.9 0 0 0
0 0 0 54.6 0 0
0 0 0 0 54.6 0
0 0 0 0 0 46
Shear Modulus GV
22 GPa
Bulk Modulus KV
43 GPa
Shear Modulus GR
21 GPa
Bulk Modulus KR
43 GPa
Shear Modulus GVRH
22 GPa
Bulk Modulus KVRH
43 GPa
Elastic Anisotropy
0.21
Poisson's Ratio
0.28

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
8.74 0.00 -0.00
0.00 8.74 -0.00
0.00 0.00 8.79
Dielectric Tensor εij (total)
11.36 0.00 -0.00
0.00 11.36 0.00
-0.00 0.00 11.84
Polycrystalline dielectric constant εpoly
(electronic contribution)
8.76
Polycrystalline dielectric constant εpoly
(total)
11.52
Refractive Index n
2.96
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
U Values
--
Pseudopotentials
VASP PAW: Zn Te
Final Energy/Atom
-2.6694 eV
Corrected Energy
-10.6777 eV
-10.6777 eV = -10.6777 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 67779

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)