material

VO2

ID:

mp-777479

DOI:

10.17188/1305110


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
-2.448 eV

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

Energy Above Hull / Atom
0.039 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
3.10 g/cm3

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

Decomposes To
VO2
Band Gap
1.379 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
Pnma [62]
Hall
-P 2ac 2n
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]
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.000 47.7
C (mp-66) <1 0 0> <1 0 0> 0.005 190.8
SiC (mp-11714) <1 0 0> <0 1 1> 0.006 188.9
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.008 190.8
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.009 168.3
PbS (mp-21276) <1 0 0> <1 0 0> 0.010 143.1
BN (mp-984) <1 1 1> <1 1 1> 0.012 304.2
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.014 238.5
GaN (mp-804) <1 0 1> <0 0 1> 0.015 210.4
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.017 190.8
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.017 190.8
InP (mp-20351) <1 0 0> <1 0 0> 0.018 143.1
Al2O3 (mp-1143) <1 1 0> <0 1 0> 0.022 219.6
ZnO (mp-2133) <1 1 1> <0 0 1> 0.027 63.1
CdS (mp-672) <1 0 0> <1 1 0> 0.028 57.1
SiC (mp-8062) <1 1 0> <1 1 1> 0.029 243.4
C (mp-48) <0 0 1> <1 0 1> 0.032 260.7
LiGaO2 (mp-5854) <0 1 0> <0 1 1> 0.032 264.4
SiO2 (mp-6930) <0 0 1> <0 1 1> 0.033 264.4
CaCO3 (mp-3953) <0 0 1> <0 1 1> 0.033 264.4
ZrO2 (mp-2858) <1 1 -1> <1 1 1> 0.034 182.5
SiO2 (mp-6930) <1 0 1> <0 1 0> 0.036 313.7
C (mp-66) <1 1 1> <0 1 1> 0.038 264.4
Au (mp-81) <1 0 0> <0 0 1> 0.039 105.2
ZrO2 (mp-2858) <1 0 0> <1 0 1> 0.040 312.8
Fe2O3 (mp-24972) <1 0 0> <0 1 0> 0.043 282.4
Mg (mp-153) <1 0 1> <0 0 1> 0.045 210.4
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.047 357.6
Si (mp-149) <1 0 0> <0 0 1> 0.049 357.6
C (mp-48) <1 1 0> <1 0 0> 0.052 333.9
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.052 189.3
Ag (mp-124) <1 0 0> <0 0 1> 0.053 105.2
AlN (mp-661) <1 0 0> <0 1 1> 0.055 188.9
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.056 336.6
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.057 143.1
YAlO3 (mp-3792) <0 0 1> <1 0 1> 0.058 312.8
GaN (mp-804) <0 0 1> <1 0 0> 0.063 143.1
YAlO3 (mp-3792) <1 1 1> <0 1 0> 0.064 62.7
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.064 171.3
AlN (mp-661) <0 0 1> <0 0 1> 0.066 231.4
InSb (mp-20012) <1 1 1> <0 0 1> 0.069 231.4
NdGaO3 (mp-3196) <1 0 0> <1 0 1> 0.074 260.7
CdTe (mp-406) <1 1 1> <0 0 1> 0.075 231.4
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.076 143.1
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.077 231.4
BN (mp-984) <1 0 0> <0 1 0> 0.077 156.9
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.079 63.1
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.079 84.2
ZnO (mp-2133) <0 0 1> <0 0 1> 0.083 147.3
WS2 (mp-224) <1 0 1> <1 1 1> 0.084 182.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
69 28 3 0 0 0
28 44 50 0 0 0
3 50 124 0 0 0
0 0 0 46 0 0
0 0 0 0 21 0
0 0 0 0 0 28
Compliance Tensor Sij (10-12Pa-1)
26.5 -30.1 11.5 0 0 0
-30.1 75.9 -29.8 0 0 0
11.5 -29.8 19.8 0 0 0
0 0 0 21.8 0 0
0 0 0 0 46.5 0
0 0 0 0 0 35.3
Shear Modulus GV
30 GPa
Bulk Modulus KV
44 GPa
Shear Modulus GR
15 GPa
Bulk Modulus KR
39 GPa
Shear Modulus GVRH
22 GPa
Bulk Modulus KVRH
42 GPa
Elastic Anisotropy
4.91
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
16
U Values
V: 3.25 eV
Pseudopotentials
VASP PAW: V_pv O
Final Energy/Atom
-7.7359 eV
Corrected Energy
-105.1770 eV
-105.1770 eV = -92.8307 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)