material

Li2NiO2

ID:

mp-19308

DOI:

10.17188/1194196


Tags: Dilithium nickel oxide - 1T

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
-1.614 eV

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

Energy Above Hull / Atom
0.002 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
4.03 g/cm3

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

Decomposes To
NiO + Li2O
Band Gap
3.710 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
P3m1 [164]
Hall
-P 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]
TbScO3 (mp-31119) <0 0 1> <1 0 1> 0.000 126.2
InSb (mp-20012) <1 1 1> <0 0 1> 0.000 76.2
AlN (mp-661) <0 0 1> <0 0 1> 0.000 8.5
CdTe (mp-406) <1 1 1> <0 0 1> 0.001 76.2
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.002 25.4
CdTe (mp-406) <1 1 0> <1 1 0> 0.004 248.0
KCl (mp-23193) <1 1 1> <0 0 1> 0.005 211.8
GaAs (mp-2534) <1 0 0> <1 0 1> 0.006 198.3
Au (mp-81) <1 1 1> <0 0 1> 0.006 211.8
ZnSe (mp-1190) <1 0 0> <1 0 1> 0.006 198.3
InSb (mp-20012) <1 1 0> <1 1 0> 0.007 248.0
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.014 248.0
DyScO3 (mp-31120) <0 0 1> <1 0 1> 0.014 126.2
Ge (mp-32) <1 0 0> <1 0 1> 0.015 198.3
GaTe (mp-542812) <1 0 0> <0 0 1> 0.016 135.5
LaF3 (mp-905) <0 0 1> <0 0 1> 0.017 135.5
Cu (mp-30) <1 1 0> <1 1 0> 0.018 55.1
CaCO3 (mp-3953) <1 0 0> <1 0 0> 0.019 175.0
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.022 76.2
LiGaO2 (mp-5854) <0 1 0> <1 1 0> 0.024 165.3
LaAlO3 (mp-2920) <1 1 1> <0 0 1> 0.024 127.1
InAs (mp-20305) <1 1 1> <0 0 1> 0.027 262.6
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.031 262.6
BN (mp-984) <1 1 1> <1 0 0> 0.033 270.4
Ag (mp-124) <1 1 1> <0 0 1> 0.034 211.8
InP (mp-20351) <1 1 0> <1 0 1> 0.034 252.3
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.034 262.6
LiF (mp-1138) <1 0 0> <1 0 1> 0.037 198.3
KP(HO2)2 (mp-23959) <1 0 0> <1 1 1> 0.043 115.3
MgAl2O4 (mp-3536) <1 0 0> <1 0 1> 0.044 198.3
GaSe (mp-1943) <1 1 1> <1 0 1> 0.048 234.3
Al2O3 (mp-1143) <1 0 0> <1 1 1> 0.053 317.1
CdWO4 (mp-19387) <0 0 1> <1 0 1> 0.053 216.3
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.054 177.9
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.055 59.3
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.056 27.6
SiC (mp-7631) <1 0 1> <0 0 1> 0.057 144.0
PbS (mp-21276) <1 0 0> <1 1 1> 0.058 144.1
AlN (mp-661) <1 0 1> <1 0 1> 0.059 18.0
GdScO3 (mp-5690) <0 0 1> <1 0 1> 0.060 126.2
Al (mp-134) <1 0 0> <1 0 1> 0.060 198.3
PbS (mp-21276) <1 1 0> <1 0 1> 0.061 252.3
C (mp-66) <1 0 0> <1 1 1> 0.063 115.3
MgO (mp-1265) <1 0 0> <1 1 1> 0.065 144.1
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.070 84.7
AlN (mp-661) <1 1 1> <1 1 1> 0.073 28.8
C (mp-48) <1 1 0> <1 0 1> 0.076 270.4
SiC (mp-7631) <1 1 1> <0 0 1> 0.077 245.7
LiNbO3 (mp-3731) <1 1 1> <1 1 1> 0.078 259.4
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.079 169.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
223 82 65 -18 0 0
82 223 65 18 0 0
65 65 169 -0 0 0
-18 18 -0 85 0 0
0 0 0 0 85 -18
0 0 0 0 -18 70
Compliance Tensor Sij (10-12Pa-1)
5.7 -1.8 -1.5 1.6 0 0
-1.8 5.7 -1.5 -1.6 0 0
-1.5 -1.5 7.1 0 0 0
1.6 -1.6 0 12.4 0 0
0 0 0 0 12.4 3.2
0 0 0 0 3.2 15
Shear Modulus GV
75 GPa
Bulk Modulus KV
115 GPa
Shear Modulus GR
71 GPa
Bulk Modulus KR
112 GPa
Shear Modulus GVRH
73 GPa
Bulk Modulus KVRH
114 GPa
Elastic Anisotropy
0.35
Poisson's Ratio
0.24

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
3.87 0.00 0.00
0.00 3.87 0.00
0.00 0.00 3.60
Dielectric Tensor εij (total)
9.13 0.00 0.00
0.00 9.13 -0.00
0.00 -0.00 11.26
Polycrystalline dielectric constant εpoly
(electronic contribution)
3.78
Polycrystalline dielectric constant εpoly
(total)
9.84
Refractive Index n
1.94
Potentially ferroelectric?
True

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
20
U Values
Ni: 6.2 eV
Pseudopotentials
VASP PAW: Li_sv O Ni_pv
Final Energy/Atom
-4.7938 eV
Corrected Energy
-55.0752 eV
-55.0752 eV = -47.9380 eV (uncorrected energy) - 4.3280 eV (MP Advanced Correction) - 2.8092 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 73874
  • 71421

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)