material

LiVO2

ID:

mp-19340

DOI:

10.17188/1194346


Tags: Lithium vanadium(III) oxide

Material Details

Final Magnetic Moment
2.000 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
-2.485 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
3.93 g/cm3

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

Decomposes To
Stable
Band Gap
1.787 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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal

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]
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.004 279.1
PbS (mp-21276) <1 1 0> <1 1 0> 0.008 152.5
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.011 193.8
CdS (mp-672) <1 0 1> <0 0 1> 0.012 162.8
LiTaO3 (mp-3666) <1 0 0> <0 0 1> 0.016 217.1
SiC (mp-11714) <1 0 1> <0 0 1> 0.017 162.8
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.023 100.8
SiO2 (mp-6930) <1 0 1> <0 0 1> 0.027 248.1
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.036 31.0
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.042 279.1
AlN (mp-661) <0 0 1> <0 0 1> 0.047 100.8
InSb (mp-20012) <1 0 0> <0 0 1> 0.047 310.1
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.048 124.0
TiO2 (mp-390) <1 0 1> <0 0 1> 0.052 279.1
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.054 220.1
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.055 23.3
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.057 139.5
CdTe (mp-406) <1 0 0> <0 0 1> 0.057 310.1
LiTaO3 (mp-3666) <1 0 1> <1 1 1> 0.057 76.6
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.058 217.1
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.059 240.3
LiNbO3 (mp-3731) <1 0 1> <1 1 1> 0.060 76.6
KCl (mp-23193) <1 1 0> <1 1 0> 0.061 228.7
ZnO (mp-2133) <1 0 1> <1 0 0> 0.063 176.1
InP (mp-20351) <1 1 0> <1 1 0> 0.065 152.5
SiC (mp-8062) <1 1 1> <0 0 1> 0.067 100.8
CdWO4 (mp-19387) <1 1 1> <0 0 1> 0.067 255.8
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.070 209.3
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.075 217.1
MgO (mp-1265) <1 1 1> <0 0 1> 0.077 31.0
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.080 228.7
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.081 317.9
SiC (mp-7631) <0 0 1> <0 0 1> 0.082 100.8
InP (mp-20351) <1 0 0> <1 0 0> 0.087 176.1
SiC (mp-11714) <0 0 1> <0 0 1> 0.090 100.8
Ni (mp-23) <1 1 1> <0 0 1> 0.090 147.3
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.098 162.8
InAs (mp-20305) <1 0 0> <0 0 1> 0.099 341.1
Au (mp-81) <1 1 0> <0 0 1> 0.105 124.0
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.107 152.5
WS2 (mp-224) <1 1 1> <0 0 1> 0.107 240.3
Cu (mp-30) <1 1 0> <0 0 1> 0.107 93.0
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.108 220.1
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.110 341.1
Ni (mp-23) <1 1 0> <0 0 1> 0.115 155.1
TiO2 (mp-390) <1 1 0> <0 0 1> 0.116 317.9
GaN (mp-804) <1 1 0> <0 0 1> 0.118 201.6
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.124 220.1
ZrO2 (mp-2858) <1 1 1> <1 0 1> 0.125 312.9
KCl (mp-23193) <1 1 1> <0 0 1> 0.126 69.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
256 109 46 -22 -0 0
109 256 46 22 0 0
46 46 196 0 -0 0
-22 22 0 49 0 0
-0 0 -0 0 49 -22
0 0 0 0 -22 73
Compliance Tensor Sij (10-12Pa-1)
5.4 -2.5 -0.7 3.5 0 0
-2.5 5.4 -0.7 -3.5 0 0
-0.7 -0.7 5.4 0 0 0
3.5 -3.5 0 23.4 0 0
0 0 0 0 23.4 6.9
0 0 0 0 6.9 15.7
Shear Modulus GV
68 GPa
Bulk Modulus KV
123 GPa
Shear Modulus GR
56 GPa
Bulk Modulus KR
117 GPa
Shear Modulus GVRH
62 GPa
Bulk Modulus KVRH
120 GPa
Elastic Anisotropy
1.13
Poisson's Ratio
0.28

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
5.27 -0.09 -0.49
-0.09 5.36 -0.30
-0.49 -0.30 3.75
Dielectric Tensor εij (total)
17.57 -0.23 -1.26
-0.23 17.80 -0.77
-1.26 -0.77 13.65
Polycrystalline dielectric constant εpoly
(electronic contribution)
4.80
Polycrystalline dielectric constant εpoly
(total)
16.34
Refractive Index n
2.19
Potentially ferroelectric?
True

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
60
U Values
V: 3.25 eV
Pseudopotentials
VASP PAW: Li_sv O V_pv
Final Energy/Atom
-6.9281 eV
Corrected Energy
-30.7992 eV
-30.7992 eV = -27.7126 eV (uncorrected energy) - 1.6820 eV (MP Advanced Correction) - 1.4046 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 202540
  • 202541

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)