material

WO2

ID:

mp-19372

DOI:

10.17188/1194379


Tags: Tungsten(IV) oxide

Material Details

Final Magnetic Moment
8.000 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
-2.032 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
9.60 g/cm3

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

Decomposes To
Stable
Band Gap
1.239 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
P42/mnm [136]
Hall
-P 4n 2n
Point Group
mmm
Crystal System
tetragonal

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]
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.000 113.7
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.001 227.5
Te2W (mp-22693) <0 0 1> <1 1 1> 0.008 222.2
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.013 266.2
BN (mp-984) <1 0 0> <1 0 1> 0.014 193.3
BN (mp-984) <0 0 1> <1 0 0> 0.016 109.6
MgO (mp-1265) <1 0 0> <0 0 1> 0.018 91.0
Ge (mp-32) <1 0 0> <1 0 1> 0.027 165.7
GaAs (mp-2534) <1 0 0> <1 0 1> 0.029 165.7
DyScO3 (mp-31120) <1 1 1> <1 0 0> 0.029 140.9
ZnSe (mp-1190) <1 0 0> <1 0 1> 0.047 165.7
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.050 62.6
Al2O3 (mp-1143) <1 0 1> <1 0 0> 0.051 266.2
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.058 243.6
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.064 156.6
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.071 113.7
WS2 (mp-224) <1 1 1> <1 1 1> 0.072 158.7
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.076 227.5
GaTe (mp-542812) <1 0 0> <1 0 0> 0.076 313.2
TbScO3 (mp-31119) <1 1 1> <1 0 0> 0.078 140.9
GdScO3 (mp-5690) <0 0 1> <1 0 1> 0.082 193.3
GaSe (mp-1943) <0 0 1> <1 0 0> 0.090 62.6
Mg (mp-153) <0 0 1> <1 1 1> 0.109 158.7
C (mp-66) <1 0 0> <0 0 1> 0.113 113.7
DyScO3 (mp-31120) <1 0 1> <1 0 1> 0.118 55.2
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.121 95.2
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.122 95.2
LiGaO2 (mp-5854) <1 1 1> <1 1 0> 0.124 110.7
Ga2O3 (mp-886) <1 1 0> <1 0 0> 0.137 219.2
ZnO (mp-2133) <1 0 1> <1 0 0> 0.146 78.3
CdS (mp-672) <1 0 1> <1 0 1> 0.150 193.3
Au (mp-81) <1 1 1> <1 1 0> 0.156 243.6
YAlO3 (mp-3792) <0 1 0> <1 0 1> 0.157 276.2
CdWO4 (mp-19387) <1 1 0> <1 1 0> 0.163 287.9
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.164 266.2
MoSe2 (mp-1634) <1 0 1> <1 0 0> 0.181 156.6
Te2W (mp-22693) <1 0 0> <1 0 1> 0.181 193.3
TbScO3 (mp-31119) <1 0 1> <1 0 1> 0.194 55.2
ZrO2 (mp-2858) <0 1 1> <1 1 0> 0.195 155.0
SiC (mp-7631) <0 0 1> <1 0 0> 0.206 125.3
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.210 295.7
SiC (mp-11714) <0 0 1> <1 0 0> 0.210 125.3
MoSe2 (mp-1634) <1 1 1> <1 0 0> 0.211 266.2
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.215 266.2
LiF (mp-1138) <1 1 0> <1 1 1> 0.217 95.2
TiO2 (mp-390) <1 0 0> <1 0 1> 0.221 110.5
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.223 125.3
TeO2 (mp-2125) <1 0 0> <1 1 1> 0.227 285.7
InSb (mp-20012) <1 1 0> <1 0 0> 0.236 62.6
CdTe (mp-406) <1 1 1> <0 0 1> 0.239 227.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
431 176 176 0 0 0
176 276 200 0 0 0
176 200 276 0 0 0
0 0 0 218 0 0
0 0 0 0 46 0
0 0 0 0 0 46
Compliance Tensor Sij (10-12Pa-1)
3.3 -1.2 -1.2 0 0 0
-1.2 8.1 -5.1 0 0 0
-1.2 -5.1 8.1 0 0 0
0 0 0 4.6 0 0
0 0 0 0 21.7 0
0 0 0 0 0 21.7
Shear Modulus GV
91 GPa
Bulk Modulus KV
232 GPa
Shear Modulus GR
59 GPa
Bulk Modulus KR
226 GPa
Shear Modulus GVRH
75 GPa
Bulk Modulus KVRH
229 GPa
Elastic Anisotropy
2.66
Poisson's Ratio
0.35

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
5.72 -0.00 0.00
-0.00 5.72 -0.01
0.00 -0.01 5.42
Dielectric Tensor εij (total)
12.10 0.00 0.00
0.00 12.08 -0.09
0.00 -0.09 9.81
Polycrystalline dielectric constant εpoly
(electronic contribution)
5.62
Polycrystalline dielectric constant εpoly
(total)
11.33
Refractive Index n
2.37
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
108
U Values
W: 6.2 eV
Pseudopotentials
VASP PAW: O W_pv
Final Energy/Atom
-7.7239 eV
Corrected Energy
-115.7090 eV
-115.7090 eV = -92.6867 eV (uncorrected energy) - 17.4040 eV (MP Advanced Correction) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 8217
  • 80829

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)