material

VO2

ID:

mp-715553

DOI:

10.17188/1287059


Tags: Vanadium(IV) oxide Paramontroseite

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
-2.416 eV

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

Energy Above Hull / Atom
0.072 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
4.05 g/cm3

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

Decomposes To
VO2
Band Gap
0.776 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
P1 [1]
Hall
P 1
Point Group
1
Crystal System
triclinic

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]
Ni (mp-23) <1 0 0> <1 0 1> 0.002 49.1
SiC (mp-7631) <1 0 1> <0 0 1> 0.005 334.5
BaF2 (mp-1029) <1 0 0> <1 0 1> 0.007 196.5
NdGaO3 (mp-3196) <1 1 0> <1 0 1> 0.008 245.6
C (mp-48) <0 0 1> <1 0 1> 0.009 147.4
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.009 334.5
KTaO3 (mp-3614) <1 1 1> <1 0 1> 0.011 196.5
CsI (mp-614603) <1 0 0> <1 0 1> 0.012 245.6
CdTe (mp-406) <1 1 0> <1 0 0> 0.014 185.3
LaAlO3 (mp-2920) <1 0 1> <0 1 0> 0.015 302.1
Te2Mo (mp-602) <1 1 0> <1 1 1> 0.016 282.2
GaSb (mp-1156) <1 1 0> <0 0 1> 0.019 218.1
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.019 138.9
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.020 218.1
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.020 185.3
InSb (mp-20012) <1 1 0> <1 0 0> 0.021 185.3
PbSe (mp-2201) <1 1 0> <0 0 1> 0.021 218.1
CdSe (mp-2691) <1 1 0> <0 0 1> 0.021 218.1
Al (mp-134) <1 1 1> <1 0 1> 0.028 196.5
MgF2 (mp-1249) <0 0 1> <1 0 1> 0.029 196.5
WS2 (mp-224) <1 0 1> <0 0 1> 0.030 232.7
TiO2 (mp-2657) <0 0 1> <1 0 1> 0.033 196.5
Ga2O3 (mp-886) <1 1 -1> <0 0 1> 0.033 160.0
CaF2 (mp-2741) <1 0 0> <1 0 1> 0.034 245.6
GaN (mp-804) <1 0 1> <0 0 1> 0.034 189.0
Au (mp-81) <1 0 0> <0 0 1> 0.035 87.3
Ag (mp-124) <1 0 0> <0 0 1> 0.036 87.3
Ag (mp-124) <1 1 1> <0 1 0> 0.036 329.6
Mg (mp-153) <1 0 1> <0 0 1> 0.045 189.0
SrTiO3 (mp-4651) <1 0 0> <0 1 0> 0.046 219.7
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.048 231.6
SiC (mp-8062) <1 1 0> <0 0 1> 0.052 218.1
Au (mp-81) <1 1 1> <0 1 0> 0.053 329.6
GaP (mp-2490) <1 0 0> <1 0 1> 0.062 245.6
TePb (mp-19717) <1 1 0> <1 0 0> 0.065 185.3
Cu (mp-30) <1 1 1> <0 1 0> 0.069 247.2
GdScO3 (mp-5690) <0 1 0> <0 1 0> 0.070 219.7
PbSe (mp-2201) <1 0 0> <1 0 1> 0.071 196.5
ZnO (mp-2133) <1 0 1> <0 0 1> 0.074 160.0
SrTiO3 (mp-4651) <1 1 0> <1 0 1> 0.075 245.6
GaSe (mp-1943) <1 0 1> <0 0 1> 0.076 276.3
ZnTe (mp-2176) <1 1 0> <0 0 1> 0.078 218.1
CaCO3 (mp-3953) <1 0 1> <1 1 0> 0.079 270.0
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.081 276.3
InAs (mp-20305) <1 1 0> <0 0 1> 0.090 218.1
ZrO2 (mp-2858) <1 1 -1> <0 0 1> 0.093 276.3
AlN (mp-661) <1 0 0> <1 0 0> 0.096 46.3
BaTiO3 (mp-5986) <0 0 1> <0 1 0> 0.097 192.3
Mg (mp-153) <1 1 1> <1 0 1> 0.097 245.6
GaSb (mp-1156) <1 0 0> <1 0 1> 0.099 196.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
166 85 54 0 -15 0
85 99 37 0 -5 0
54 37 350 0 -16 0
0 0 0 42 0 -2
-15 -5 -16 0 95 0
0 0 0 -2 0 41
Compliance Tensor Sij (10-12Pa-1)
11.1 -9.1 -0.7 0 1.1 0
-9.1 18 -0.5 0 -0.5 0
-0.7 -0.5 3 0 0.4 0
0 0 0 24 0 1.1
1.1 -0.5 0.4 0 10.7 0
0 0 0 1.1 0 24.3
Shear Modulus GV
65 GPa
Bulk Modulus KV
107 GPa
Shear Modulus GR
43 GPa
Bulk Modulus KR
88 GPa
Shear Modulus GVRH
54 GPa
Bulk Modulus KVRH
97 GPa
Elastic Anisotropy
2.73
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
48
U Values
V: 3.25 eV
Pseudopotentials
VASP PAW: V_pv O
Final Energy/Atom
-7.7034 eV
Corrected Energy
-104.7869 eV
-104.7869 eV = -92.4406 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
  • 22303
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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)