material

VO2

ID:

mp-561637

DOI:

10.17188/1272196


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

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
Ferri
Formation Energy / Atom
-2.468 eV

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

Energy Above Hull / Atom
0.020 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
3.82 g/cm3

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

Decomposes To
VO2
Band Gap
0.592 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
C2/m [12]
Hall
-C 2y
Point Group
2/m
Crystal System
monoclinic

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]
CaF2 (mp-2741) <1 1 1> <1 0 0> 0.000 316.1
NdGaO3 (mp-3196) <1 0 0> <1 0 1> 0.003 175.0
GaP (mp-2490) <1 1 1> <1 0 0> 0.008 316.1
Al (mp-134) <1 1 1> <1 0 0> 0.012 170.2
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.026 364.7
TiO2 (mp-2657) <1 0 0> <1 1 1> 0.034 96.6
AlN (mp-661) <0 0 1> <1 0 0> 0.038 218.8
TeO2 (mp-2125) <0 1 0> <1 0 -1> 0.038 137.2
BN (mp-984) <1 0 1> <0 1 1> 0.041 179.8
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.046 48.6
C (mp-48) <1 0 0> <1 0 0> 0.047 267.5
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.048 170.2
YAlO3 (mp-3792) <0 1 0> <1 0 1> 0.052 116.7
Ni (mp-23) <1 0 0> <0 0 1> 0.055 185.7
AlN (mp-661) <1 0 0> <1 0 1> 0.058 233.4
Ga2O3 (mp-886) <1 0 1> <0 1 0> 0.091 230.9
Cu (mp-30) <1 0 0> <1 0 0> 0.098 316.1
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.099 194.5
BN (mp-984) <0 0 1> <1 0 0> 0.102 48.6
C (mp-48) <0 0 1> <1 0 0> 0.104 72.9
CdS (mp-672) <1 0 0> <0 0 1> 0.114 232.2
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 0 0> 0.115 194.5
SiO2 (mp-6930) <1 1 1> <1 0 -1> 0.126 320.1
ZrO2 (mp-2858) <1 1 -1> <0 1 0> 0.139 230.9
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.141 267.5
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.141 170.2
C (mp-48) <1 0 1> <0 1 1> 0.142 179.8
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.143 170.2
TePb (mp-19717) <1 1 0> <1 0 0> 0.146 121.6
TiO2 (mp-390) <1 1 1> <1 1 0> 0.149 161.4
LaF3 (mp-905) <1 0 0> <1 1 -1> 0.149 268.6
TePb (mp-19717) <1 0 0> <1 0 0> 0.151 170.2
InAs (mp-20305) <1 1 0> <1 0 -1> 0.153 320.1
CsI (mp-614603) <1 1 0> <1 0 1> 0.155 175.0
SiC (mp-7631) <0 0 1> <1 0 0> 0.158 218.8
AlN (mp-661) <1 0 1> <1 1 -1> 0.159 89.5
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.170 170.2
SiC (mp-11714) <0 0 1> <1 0 0> 0.170 218.8
ZnTe (mp-2176) <1 1 0> <1 0 -1> 0.172 320.1
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.173 121.6
InAs (mp-20305) <1 0 0> <1 0 -1> 0.181 228.6
ZnTe (mp-2176) <1 0 0> <1 0 -1> 0.183 228.6
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.186 97.3
MgF2 (mp-1249) <1 0 1> <1 0 -1> 0.204 182.9
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.210 194.5
Si (mp-149) <1 1 1> <1 0 0> 0.212 316.1
C (mp-66) <1 1 0> <1 0 -1> 0.215 320.1
MgF2 (mp-1249) <1 0 0> <1 0 -1> 0.216 228.6
BaTiO3 (mp-5986) <1 0 1> <0 1 0> 0.217 230.9
CeO2 (mp-20194) <1 1 1> <1 0 0> 0.224 316.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
254 100 123 0 -15 0
100 332 106 0 -2 0
123 106 258 0 12 0
0 0 0 45 0 3
-15 -2 12 0 54 0
0 0 0 3 0 43
Compliance Tensor Sij (10-12Pa-1)
5.6 -0.9 -2.4 0 2 0
-0.9 3.6 -1.1 0 0.2 0
-2.4 -1.1 5.5 0 -1.9 0
0 0 0 22.4 0 -1.8
2 0.2 -1.9 0 19.5 0
0 0 0 -1.8 0 23.6
Shear Modulus GV
63 GPa
Bulk Modulus KV
167 GPa
Shear Modulus GR
55 GPa
Bulk Modulus KR
166 GPa
Shear Modulus GVRH
59 GPa
Bulk Modulus KVRH
166 GPa
Elastic Anisotropy
0.71
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
108
U Values
V: 3.25 eV
Pseudopotentials
VASP PAW: V_pv O
Final Energy/Atom
-7.7550 eV
Corrected Energy
-105.4064 eV
-105.4064 eV = -93.0601 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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ICSD IDs
  • 73856
  • 199
  • 73855

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)