material

VO2

ID:

mp-714880

DOI:

10.17188/1286639


Tags: Vanadium(IV) oxide - M3 Vanadium oxide hydroxide (1/1.7/0.3)

Material Details

Final Magnetic Moment
0.000 μB

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

Magnetic Ordering
AFM
Formation Energy / Atom
-2.480 eV

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

Energy Above Hull / Atom
0.008 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
4.44 g/cm3

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

Decomposes To
VO2
Band Gap
0.862 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
Pnnm [58]
Hall
-P 2 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]
NdGaO3 (mp-3196) <0 0 1> <1 0 1> 0.001 122.8
MoS2 (mp-1434) <1 0 0> <0 1 1> 0.003 136.0
Al (mp-134) <1 0 0> <1 0 0> 0.025 81.6
C (mp-66) <1 0 0> <1 0 0> 0.027 102.1
KCl (mp-23193) <1 0 0> <1 0 0> 0.027 40.8
CsI (mp-614603) <1 1 0> <0 1 1> 0.040 174.9
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.043 81.6
Au (mp-81) <1 1 1> <0 1 1> 0.043 272.0
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.044 273.2
ZrO2 (mp-2858) <1 1 1> <0 0 1> 0.050 204.9
NdGaO3 (mp-3196) <0 1 0> <1 0 1> 0.052 171.9
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.059 265.3
AlN (mp-661) <1 1 1> <1 0 1> 0.071 171.9
CaF2 (mp-2741) <1 1 0> <1 0 1> 0.073 171.9
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.073 218.6
NaCl (mp-22862) <1 0 0> <1 0 0> 0.075 163.3
LiF (mp-1138) <1 1 0> <0 1 1> 0.081 213.7
YVO4 (mp-19133) <1 1 0> <0 1 1> 0.081 194.3
KP(HO2)2 (mp-23959) <0 1 1> <0 1 1> 0.084 213.7
Ag (mp-124) <1 1 1> <0 1 1> 0.099 272.0
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.103 163.3
MgO (mp-1265) <1 0 0> <0 0 1> 0.107 54.6
Ni (mp-23) <1 1 0> <0 1 1> 0.109 155.4
LaAlO3 (mp-2920) <1 0 1> <1 1 1> 0.120 225.4
Al2O3 (mp-1143) <1 0 0> <1 1 1> 0.122 253.6
Fe2O3 (mp-24972) <1 1 0> <1 0 0> 0.144 122.5
KCl (mp-23193) <1 1 1> <0 0 1> 0.146 286.9
MgO (mp-1265) <1 1 0> <0 1 1> 0.147 77.7
GaAs (mp-2534) <1 0 0> <1 0 0> 0.153 163.3
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.162 259.6
BaF2 (mp-1029) <1 1 1> <1 0 0> 0.165 204.1
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.175 177.6
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.178 306.2
WS2 (mp-224) <1 0 1> <0 0 1> 0.179 136.6
C (mp-48) <1 1 1> <0 0 1> 0.180 300.5
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.192 54.6
PbS (mp-21276) <1 0 0> <0 0 1> 0.193 109.3
YAlO3 (mp-3792) <1 0 1> <1 0 1> 0.196 49.1
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.198 68.3
LiAlO2 (mp-3427) <1 1 1> <1 1 0> 0.200 320.4
TeO2 (mp-2125) <1 1 1> <0 0 1> 0.203 204.9
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.210 140.9
CaF2 (mp-2741) <1 0 0> <1 0 1> 0.215 122.8
DyScO3 (mp-31120) <0 1 0> <1 0 1> 0.223 171.9
WS2 (mp-224) <1 0 0> <1 0 0> 0.247 183.7
CdWO4 (mp-19387) <0 0 1> <0 1 1> 0.250 155.4
ZrO2 (mp-2858) <1 1 0> <1 1 1> 0.252 197.3
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.254 225.4
Ge (mp-32) <1 0 0> <1 0 0> 0.261 163.3
Te2W (mp-22693) <0 0 1> <1 1 1> 0.261 112.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
410 171 171 0 0 0
171 310 194 0 0 0
171 194 311 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 -1.2 -1.2 0 0 0
-1.2 5.7 -2.9 0 0 0
-1.2 -2.9 5.7 0 0 0
0 0 0 4.4 0 0
0 0 0 0 7.8 0
0 0 0 0 0 7.8
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
1.03
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
72
U Values
V: 3.25 eV
Pseudopotentials
VASP PAW: V_pv O
Final Energy/Atom
-7.7673 eV
Corrected Energy
-52.7767 eV
-52.7767 eV = -46.6035 eV (uncorrected energy) - 3.3640 eV (MP Advanced Correction) - 2.8092 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 38054
  • 89471
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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)