material

VF2

ID:

mp-555934

DOI:

10.17188/1269065


Tags: Vanadium(II) fluoride Vanadium(II) difluoride Vanadium difluoride

Material Details

Final Magnetic Moment
6.000 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
-3.004 eV

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

Energy Above Hull / Atom
0.000 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
3.71 g/cm3

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

Decomposes To
Stable
Band Gap
2.251 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
P42/mnm [136]
Hall
-P 4n 2n
Point Group
4/mmm
Crystal System
tetragonal
We have not yet calculated a detailed bandstructure for this material
  • 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-8062) <1 0 0> <0 0 1> 0.000 95.8
Si (mp-149) <1 0 0> <0 0 1> 0.001 119.8
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.001 119.8
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.002 191.7
InAs (mp-20305) <1 0 0> <0 0 1> 0.004 191.7
C (mp-48) <1 1 1> <1 0 1> 0.011 202.7
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.015 191.7
CdSe (mp-2691) <1 0 0> <0 0 1> 0.020 191.7
GaN (mp-804) <0 0 1> <1 1 0> 0.027 161.1
C (mp-48) <0 0 1> <1 0 0> 0.029 146.5
GaSb (mp-1156) <1 0 0> <0 0 1> 0.033 191.7
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.037 162.8
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.041 113.9
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.041 113.9
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.045 207.2
Mg (mp-153) <1 1 1> <0 0 1> 0.048 119.8
SrTiO3 (mp-4651) <1 0 1> <1 0 0> 0.050 162.8
LiNbO3 (mp-3731) <1 0 1> <1 0 0> 0.051 309.2
PbSe (mp-2201) <1 0 0> <0 0 1> 0.054 191.7
WS2 (mp-224) <1 0 1> <1 0 1> 0.054 231.7
Si (mp-149) <1 1 1> <1 0 0> 0.057 260.4
CeO2 (mp-20194) <1 1 1> <1 0 0> 0.058 260.4
Mg (mp-153) <1 0 0> <1 0 1> 0.060 202.7
PbS (mp-21276) <1 1 0> <1 0 1> 0.061 202.7
GaP (mp-2490) <1 0 0> <0 0 1> 0.062 119.8
TiO2 (mp-390) <1 0 1> <1 0 1> 0.065 318.6
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.067 65.1
MoSe2 (mp-1634) <1 0 1> <1 1 0> 0.068 207.2
InP (mp-20351) <1 1 0> <1 0 1> 0.072 202.7
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.075 97.7
C (mp-48) <1 0 0> <1 0 0> 0.082 113.9
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.083 358.1
MgO (mp-1265) <1 1 1> <1 1 0> 0.084 253.2
LiF (mp-1138) <1 1 1> <0 0 1> 0.085 143.7
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.086 253.2
Si (mp-149) <1 1 0> <1 1 0> 0.087 253.2
PbS (mp-21276) <1 0 0> <1 0 1> 0.088 144.8
C (mp-48) <1 1 0> <1 0 1> 0.089 202.7
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.090 215.6
Al2O3 (mp-1143) <1 0 1> <0 0 1> 0.090 263.5
TePb (mp-19717) <1 0 0> <1 0 0> 0.092 130.2
CdTe (mp-406) <1 0 0> <1 0 0> 0.093 130.2
Te2W (mp-22693) <1 0 1> <1 0 1> 0.095 202.7
MgF2 (mp-1249) <1 1 0> <1 1 1> 0.100 166.1
SiC (mp-7631) <1 0 0> <1 0 1> 0.103 231.7
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.104 119.8
TePb (mp-19717) <1 1 0> <1 1 0> 0.104 184.1
InSb (mp-20012) <1 0 0> <1 0 0> 0.104 130.2
ZnO (mp-2133) <0 0 1> <1 0 0> 0.105 113.9
InP (mp-20351) <1 1 1> <1 0 0> 0.106 244.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
182 69 69 0 0 0
69 109 85 0 0 0
69 85 109 0 0 0
0 0 0 86 0 0
0 0 0 0 31 0
0 0 0 0 0 31
Compliance Tensor Sij (10-12Pa-1)
7.5 -2.7 -2.7 0 0 0
-2.7 24.5 -17.4 0 0 0
-2.7 -17.4 24.5 0 0 0
0 0 0 11.6 0 0
0 0 0 0 31.9 0
0 0 0 0 0 31.9
Shear Modulus GV
42 GPa
Bulk Modulus KV
94 GPa
Shear Modulus GR
28 GPa
Bulk Modulus KR
92 GPa
Shear Modulus GVRH
35 GPa
Bulk Modulus KVRH
93 GPa
Elastic Anisotropy
2.56
Poisson's Ratio
0.33

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
2.51 0.00 0.00
-0.00 2.46 0.00
-0.00 0.00 2.46
Dielectric Tensor εij (total)
4.49 0.00 0.00
0.00 4.44 0.00
0.00 0.00 4.44
Polycrystalline dielectric constant εpoly
(electronic contribution)
2.48
Polycrystalline dielectric constant εpoly
(total)
4.46
Refractive Index n
1.57
Potentially ferroelectric?
False

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: V_pv F
Final Energy/Atom
-6.4162 eV
Corrected Energy
-41.8609 eV
-41.8609 eV = -38.4969 eV (uncorrected energy) - 3.3640 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 32552
  • 62768
  • 201245
  • 38069
  • 62769

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)