material

VO2
ID:

mp-19094
DOI:

10.17188/1193879

Tags: Vanadium dioxide Vanadium(IV) oxide Vanadium dioxide - HT

Material Details

Final Magnetic Moment
1.003 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
FM
Formation Energy / Atom
-2.485 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
4.45 g/cm3

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

Decomposes To
Stable
Band Gap
0.000 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
4/mmm
Crystal System
tetragonal

Electronic Structure

Topological data for ICSD ID 1504 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD†
Crossing Type
Point
* Semimetal
† Enforced Semimetal with Fermi point Degeneracy

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • 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.

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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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA† [Å2]
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 233.1
GaTe (mp-542812) <0 0 1> <1 0 0> 219.4
Al (mp-134) <1 0 0> <0 0 1> 81.5
MoS2 (mp-1434) <1 0 0> <1 1 0> 135.8
KTaO3 (mp-3614) <1 0 0> <0 0 1> 81.5
C (mp-66) <1 0 0> <0 0 1> 101.8
KCl (mp-23193) <1 0 0> <0 0 1> 40.7
ZrO2 (mp-2858) <1 1 1> <1 0 0> 205.7
NdGaO3 (mp-3196) <0 0 1> <1 0 1> 122.8
NaCl (mp-22862) <1 0 0> <0 0 1> 163.0
AlN (mp-661) <1 1 1> <1 0 1> 171.9
CsI (mp-614603) <1 1 0> <1 1 0> 174.6
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 219.4
YAlO3 (mp-3792) <0 1 0> <1 0 0> 274.3
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 264.8
LiF (mp-1138) <1 1 0> <1 1 0> 213.3
Ag (mp-124) <1 1 1> <1 1 0> 271.5
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 178.3
NdGaO3 (mp-3196) <1 0 1> <1 0 1> 319.2
YAlO3 (mp-3792) <1 0 1> <1 0 1> 49.1
Al2O3 (mp-1143) <1 0 0> <1 1 1> 253.1
WS2 (mp-224) <1 0 1> <1 0 0> 137.1
C (mp-48) <1 1 1> <1 0 0> 301.7
YVO4 (mp-19133) <1 1 0> <1 1 0> 193.9
NdGaO3 (mp-3196) <0 1 0> <1 0 1> 171.9
CaCO3 (mp-3953) <0 0 1> <1 0 0> 178.3
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 260.6
LiGaO2 (mp-5854) <0 0 1> <1 0 1> 196.4
ZnSe (mp-1190) <1 0 0> <0 0 1> 163.0
MgO (mp-1265) <1 0 0> <1 0 0> 54.9
MgO (mp-1265) <1 1 0> <1 1 0> 77.6
KP(HO2)2 (mp-23959) <0 1 1> <1 1 0> 213.3
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 288.0
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 174.6
Ni (mp-23) <1 1 0> <1 1 0> 155.2
GaP (mp-2490) <1 1 0> <1 0 1> 171.9
DyScO3 (mp-31120) <0 1 0> <1 0 1> 171.9
GaAs (mp-2534) <1 0 0> <0 0 1> 163.0
TeO2 (mp-2125) <1 1 1> <1 0 0> 205.7
CaF2 (mp-2741) <1 1 0> <1 0 1> 171.9
CeO2 (mp-20194) <1 0 0> <1 0 1> 147.3
SiC (mp-7631) <1 1 0> <1 0 1> 245.6
Mg (mp-153) <1 1 0> <1 0 1> 171.9
GaSe (mp-1943) <0 0 1> <1 1 0> 174.6
WS2 (mp-224) <1 0 0> <0 0 1> 183.3
SiC (mp-11714) <1 1 1> <1 0 1> 221.0
Si (mp-149) <1 0 0> <1 0 1> 147.3
Te2W (mp-22693) <0 0 1> <1 1 1> 112.5
WS2 (mp-224) <1 1 1> <1 0 1> 319.2
CdWO4 (mp-19387) <0 0 1> <1 1 0> 155.2
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
407 170 170 0 0 0
170 314 194 0 0 0
170 194 314 0 0 0
0 0 0 225 0 0
0 0 0 0 127 0
0 0 0 0 0 127
Compliance Tensor Sij (10-12Pa-1)
3.4 -1.1 -1.1 -0.0 0 -0.0
-1.1 5.5 -2.8 -0.0 0 0.0
-1.1 -2.8 5.5 0.0 0 -0.0
-0.0 -0.0 0.0 4.4 0 -0.0
0 0 0 0 7.9 0
-0.0 0.0 -0.0 -0.0 0 7.9
Shear Modulus GV
129 GPa
Bulk Modulus KV
234 GPa
Shear Modulus GR
108 GPa
Bulk Modulus KR
232 GPa
Shear Modulus GVRH
119 GPa
Bulk Modulus KVRH
233 GPa
Elastic Anisotropy
0.98
Poisson's Ratio
0.28

Equations of State

Reference:
Equation E0 (eV) V0 (Å3) B C
mie_gruneisen -7.778 10.318 13.236 7.366
pack_evans_james -7.777 10.319 1.465 3.791
vinet -7.779 10.310 13.524 5.830
tait -7.778 10.310 1.482 5.955
birch_euler -7.778 10.316 1.663 0.817
pourier_tarantola -7.781 10.306 0.258 2.862
birch_lagrange -7.790 10.313 0.970 6.422
murnaghan -7.776 10.332 1.427 3.630
Equations reference

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CrWO4 (mp-18785) 0.1161 0.000 3
TiVO4 (mp-761341) 0.1119 0.030 3
TaCrO4 (mp-770596) 0.1128 0.023 3
CrGaO4 (mp-770485) 0.1112 0.106 3
MnCoO4 (mp-761556) 0.1188 0.306 3
Ta2CrNO5 (mp-782717) 0.2346 0.068 4
LiV3(OF3)2 (mp-868491) 0.2033 0.000 4
LiCo3(OF3)2 (mp-850982) 0.2327 0.022 4
Ta2CrNO5 (mp-849938) 0.2332 0.071 4
Ta2CrNO5 (mp-849504) 0.1770 0.065 4
WO2 (mvc-6930) 0.1103 0.030 2
MoO2 (mp-510536) 0.0915 0.000 2
MoO2 (mp-566458) 0.0950 0.000 2
VO2 (mp-715552) 0.1027 0.000 2
WO2 (mp-715508) 0.1083 0.030 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

10.1002/chem.201504259
The water content in the reaction solution of water/methanol mixture is essential in the formation of VO2 hollow spheres. An FESEM image of the products with different water contents (water+methanol t [...]
10.1016/j.actamat.2011.06.047
Vanadium dioxide films were deposited by a pulsed laser deposition system using a KrF Excimer laser of 248nm (=25ns). The energy density and repetition rate were kept at 34Jcm2 and 10Hz, res [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition VO2.

Text computed by synthesisproject.org.

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
700 eV
# of K-points
None
U Values
V: 3.25 eV
Pseudopotentials
VASP PAW: V_pv O
Final Energy/Atom
-7.7822 eV
Corrected Energy
-52.8412 eV
Uncorrected energy = -46.6932 eV Composition-based energy adjustment (-0.687 eV/atom x 4.0 atoms) = -2.7480 eV Composition-based energy adjustment (-1.700 eV/atom x 2.0 atoms) = -3.4000 eV Corrected energy = -52.8412 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 27482
  • 647613
  • 24926
  • 647637
  • 34420
  • 66665
  • 1504
  • 56003
  • 15889
  • 74705
  • 237337
  • 4110
  • 647604
  • 602360
  • 647610
  • 34418
  • 34421
  • 10141
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User remarks:
  • Vanadium(IV) oxide

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)