material

VO2

ID:

mp-25145

DOI:

10.17188/1200526


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
Unknown
Formation Energy / Atom
-2.442 eV

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

Energy Above Hull / Atom
0.046 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
4.06 g/cm3

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

Decomposes To
VO2
Band Gap
1.376 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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
SiC (mp-11714) <1 1 0> <0 0 1> 0.006 162.3
DyScO3 (mp-31120) <0 1 0> <1 1 1> 0.009 218.1
Al2O3 (mp-1143) <1 0 1> <0 0 1> 0.009 132.8
TbScO3 (mp-31119) <0 1 0> <1 1 1> 0.009 218.1
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.011 280.3
MoS2 (mp-1434) <1 0 1> <0 0 1> 0.015 206.5
GaSe (mp-1943) <1 0 1> <0 0 1> 0.015 206.5
LaF3 (mp-905) <1 0 1> <0 0 1> 0.017 280.3
TiO2 (mp-390) <0 0 1> <1 0 1> 0.033 186.7
WS2 (mp-224) <0 0 1> <1 0 1> 0.033 186.7
MoS2 (mp-1434) <0 0 1> <1 0 1> 0.034 186.7
BN (mp-984) <1 0 1> <0 0 1> 0.037 162.3
LiNbO3 (mp-3731) <1 0 1> <0 0 1> 0.041 309.8
YVO4 (mp-19133) <1 0 1> <1 0 1> 0.041 140.0
GdScO3 (mp-5690) <1 0 1> <1 0 1> 0.043 280.1
YAlO3 (mp-3792) <0 1 1> <0 1 1> 0.044 95.4
NdGaO3 (mp-3196) <1 1 1> <0 0 1> 0.045 206.5
TiO2 (mp-390) <1 0 1> <0 1 1> 0.047 159.1
CdS (mp-672) <1 0 1> <0 0 1> 0.054 295.1
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.058 157.5
SrTiO3 (mp-4651) <1 1 1> <0 0 1> 0.061 206.5
TbScO3 (mp-31119) <1 0 1> <1 0 1> 0.064 280.1
SiO2 (mp-6930) <1 0 1> <0 0 1> 0.066 280.3
Te2W (mp-22693) <1 1 0> <0 0 1> 0.070 221.3
ZnO (mp-2133) <0 0 1> <0 0 1> 0.071 177.0
MoS2 (mp-1434) <1 0 0> <0 0 1> 0.076 206.5
Mg (mp-153) <0 0 1> <1 0 1> 0.081 186.7
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.082 265.6
ZnO (mp-2133) <1 1 0> <1 1 0> 0.083 210.0
Te2W (mp-22693) <1 0 0> <0 0 1> 0.086 295.1
GaTe (mp-542812) <0 1 0> <0 1 1> 0.091 190.9
YAlO3 (mp-3792) <0 0 1> <0 1 1> 0.091 222.7
YAlO3 (mp-3792) <1 0 1> <0 1 0> 0.092 197.3
C (mp-48) <1 1 0> <0 0 1> 0.092 236.0
BN (mp-984) <1 1 0> <0 0 1> 0.093 236.0
YVO4 (mp-19133) <1 1 0> <0 0 1> 0.100 324.6
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.102 157.5
Ga2O3 (mp-886) <0 1 0> <0 0 1> 0.109 280.3
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.110 157.5
DyScO3 (mp-31120) <1 0 1> <1 0 1> 0.120 280.1
SiC (mp-7631) <1 0 1> <0 1 1> 0.122 95.4
MgF2 (mp-1249) <1 1 1> <1 1 0> 0.123 210.0
AlN (mp-661) <1 1 0> <0 0 1> 0.129 162.3
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.129 265.6
CdWO4 (mp-19387) <1 1 1> <0 0 1> 0.130 103.3
GdScO3 (mp-5690) <0 1 0> <1 1 1> 0.130 218.1
SiC (mp-11714) <1 0 1> <0 0 1> 0.135 191.8
Te2Mo (mp-602) <1 1 1> <0 1 0> 0.139 281.9
Si (mp-149) <1 1 1> <0 1 0> 0.140 310.1
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.141 103.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
126 116 67 0 0 0
116 292 127 0 0 0
67 127 322 0 0 0
0 0 0 123 0 0
0 0 0 0 54 0
0 0 0 0 0 44
Compliance Tensor Sij (10-12Pa-1)
12.7 -4.7 -0.8 0 0 0
-4.7 5.9 -1.3 0 0 0
-0.8 -1.3 3.8 0 0 0
0 0 0 8.1 0 0
0 0 0 0 18.5 0
0 0 0 0 0 22.7
Shear Modulus GV
73 GPa
Bulk Modulus KV
151 GPa
Shear Modulus GR
57 GPa
Bulk Modulus KR
115 GPa
Shear Modulus GVRH
65 GPa
Bulk Modulus KVRH
133 GPa
Elastic Anisotropy
1.75
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
24
U Values
V: 3.25 eV
Pseudopotentials
VASP PAW: O V_pv
Final Energy/Atom
-7.7291 eV
Corrected Energy
-105.0956 eV
-105.0956 eV = -92.7492 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

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)