material

VO2

ID:

mp-776137

DOI:

10.17188/1304144


Material Details

Final Magnetic Moment
4.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
FM
Formation Energy / Atom
-2.389 eV

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

Energy Above Hull / Atom
0.099 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
3.80 g/cm3

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

Decomposes To
VO2
Band Gap
0.816 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
Imma [74]
Hall
-I 2b 2
Point Group
mmm
Crystal System
orthorhombic

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]
BN (mp-984) <0 0 1> <1 0 1> 0.014 246.7
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.016 247.5
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.026 198.0
SrTiO3 (mp-4651) <1 1 1> <0 1 0> 0.037 138.7
C (mp-66) <1 1 1> <0 1 1> 0.043 177.3
Ag (mp-124) <1 1 0> <0 0 1> 0.047 73.6
CaCO3 (mp-3953) <0 0 1> <0 1 1> 0.047 177.3
Au (mp-81) <1 1 0> <0 0 1> 0.059 73.6
Ag (mp-124) <1 0 0> <0 1 0> 0.066 138.7
Ni (mp-23) <1 0 0> <0 1 0> 0.067 184.9
CsI (mp-614603) <1 0 0> <0 1 0> 0.068 184.9
Au (mp-81) <1 0 0> <0 1 0> 0.077 138.7
SiC (mp-8062) <1 0 0> <0 1 0> 0.081 231.2
PbSe (mp-2201) <1 1 0> <0 0 1> 0.087 110.4
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.091 99.0
Cu (mp-30) <1 1 0> <0 1 1> 0.110 295.5
AlN (mp-661) <0 0 1> <1 0 0> 0.122 297.0
GaSb (mp-1156) <1 1 0> <0 0 1> 0.129 110.4
Ga2O3 (mp-886) <1 1 0> <0 1 1> 0.130 295.5
Te2W (mp-22693) <0 0 1> <0 0 1> 0.132 110.4
SiC (mp-7631) <1 0 1> <0 0 1> 0.138 331.2
BaTiO3 (mp-5986) <1 1 0> <1 1 1> 0.147 308.3
TiO2 (mp-390) <1 0 0> <1 0 1> 0.163 185.0
CdSe (mp-2691) <1 1 0> <0 0 1> 0.173 110.4
BaTiO3 (mp-5986) <1 1 1> <1 1 1> 0.180 231.3
GaTe (mp-542812) <1 0 1> <0 0 1> 0.183 294.4
Al2O3 (mp-1143) <1 0 1> <0 0 1> 0.189 331.2
NdGaO3 (mp-3196) <1 1 1> <0 1 0> 0.192 138.7
Te2W (mp-22693) <1 0 1> <1 0 0> 0.207 99.0
BaF2 (mp-1029) <1 1 0> <0 0 1> 0.209 110.4
NdGaO3 (mp-3196) <1 1 0> <0 1 0> 0.211 184.9
LaAlO3 (mp-2920) <0 0 1> <0 1 0> 0.217 277.4
CdS (mp-672) <1 0 1> <1 1 1> 0.229 231.3
ZnO (mp-2133) <1 1 1> <0 0 1> 0.235 220.8
SrTiO3 (mp-4651) <1 1 0> <0 1 0> 0.240 184.9
TiO2 (mp-390) <0 0 1> <1 1 1> 0.241 231.3
Ag (mp-124) <1 1 1> <0 1 1> 0.257 59.1
Ni (mp-23) <1 1 1> <0 0 1> 0.260 257.6
AlN (mp-661) <1 1 1> <0 1 0> 0.270 231.2
C (mp-48) <1 1 0> <1 1 0> 0.276 67.7
Bi2Te3 (mp-34202) <0 0 1> <0 1 1> 0.280 118.2
SiO2 (mp-6930) <0 0 1> <0 1 1> 0.286 177.3
TiO2 (mp-2657) <1 1 0> <0 1 0> 0.319 231.2
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.326 110.4
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.337 247.5
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.345 184.0
MoSe2 (mp-1634) <1 0 1> <1 0 1> 0.345 308.4
MoSe2 (mp-1634) <1 0 0> <1 0 1> 0.354 308.4
SiC (mp-8062) <1 1 0> <0 0 1> 0.365 110.4
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.400 184.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
403 170 170 -0 0 0
170 314 195 -0 0 0
170 195 314 -0 0 0
-0 -0 -0 224 0 0
0 0 0 0 127 -0
0 0 0 0 -0 127
Compliance Tensor Sij (10-12Pa-1)
3.5 -1.2 -1.2 0 0 0
-1.2 5.6 -2.8 0 0 0
-1.2 -2.8 5.6 0 0 0
0 0 0 4.5 0 0
0 0 0 0 7.9 0
0 0 0 0 0 7.9
Shear Modulus GV
129 GPa
Bulk Modulus KV
234 GPa
Shear Modulus GR
107 GPa
Bulk Modulus KR
232 GPa
Shear Modulus GVRH
118 GPa
Bulk Modulus KVRH
233 GPa
Elastic Anisotropy
1.00
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
17
U Values
V: 3.25 eV
Pseudopotentials
VASP PAW: V_pv O
Final Energy/Atom
-7.6760 eV
Corrected Energy
-104.4587 eV
-104.4587 eV = -92.1124 eV (uncorrected energy) - 6.7280 eV (MP Advanced Correction) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • supplementary compounds from MIT matgen database

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)