material

LiNbO3

ID:

mp-3731

DOI:

10.17188/1184005


Tags: Lithium niobate - ferroelectric Lithium niobate(V) Lithium niobate

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
NM
Formation Energy / Atom
-2.914 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
4.41 g/cm3

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

Decomposes To
Stable
Band Gap
3.336 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
R3c [161]
Hall
R 3 2"c
Point Group
3m
Crystal System
trigonal

Electronic Structure

Topological data for ICSD ID 28294 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR
* trivial insulator or metal
Linear Combination of Elementary Band Representations
Band Structure
Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • 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]
KCl (mp-23193) <1 1 1> <0 0 1> 0.000 70.9
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.000 283.5
BN (mp-984) <0 0 1> <0 0 1> 0.003 70.9
MgO (mp-1265) <1 1 1> <0 0 1> 0.006 94.5
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.009 307.1
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.013 23.6
TiO2 (mp-390) <1 0 0> <1 1 1> 0.018 260.0
InSb (mp-20012) <1 1 1> <0 0 1> 0.023 307.1
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.023 94.5
GaSe (mp-1943) <0 0 1> <0 0 1> 0.025 165.4
Mg (mp-153) <0 0 1> <0 0 1> 0.030 165.4
CdTe (mp-406) <1 1 1> <0 0 1> 0.031 307.1
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.034 141.7
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.034 307.1
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.037 118.1
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.044 141.7
C (mp-48) <0 0 1> <0 0 1> 0.057 165.4
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.069 165.4
WS2 (mp-224) <0 0 1> <0 0 1> 0.070 165.4
TiO2 (mp-390) <0 0 1> <0 0 1> 0.074 259.9
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.075 212.6
ZrO2 (mp-2858) <0 1 0> <1 0 1> 0.075 309.9
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.078 283.5
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.084 307.1
C (mp-66) <1 1 1> <0 0 1> 0.091 283.5
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.095 354.4
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.096 189.0
C (mp-48) <1 1 1> <1 0 1> 0.123 232.5
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.129 283.5
LiTaO3 (mp-3666) <1 0 1> <1 0 1> 0.129 77.5
NaCl (mp-22862) <1 1 1> <0 0 1> 0.132 165.4
LiTaO3 (mp-3666) <1 1 1> <1 1 1> 0.144 130.0
CdS (mp-672) <1 0 1> <1 0 1> 0.144 232.5
ZnO (mp-2133) <1 0 0> <1 0 1> 0.151 155.0
LiTaO3 (mp-3666) <1 0 0> <1 0 0> 0.153 73.8
LiTaO3 (mp-3666) <1 1 0> <1 1 0> 0.153 127.8
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.160 283.5
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.164 212.6
GaN (mp-804) <1 0 1> <0 0 1> 0.168 330.7
C (mp-66) <1 1 0> <1 0 1> 0.169 309.9
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.176 283.5
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.178 354.4
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.180 295.2
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.181 47.2
BaF2 (mp-1029) <1 1 0> <0 0 1> 0.182 283.5
Mg (mp-153) <1 0 0> <1 0 0> 0.189 147.6
TiO2 (mp-390) <1 0 1> <0 0 1> 0.209 283.5
Ni (mp-23) <1 1 1> <0 0 1> 0.211 283.5
AlN (mp-661) <1 1 1> <1 1 1> 0.211 260.0
Mg (mp-153) <1 1 0> <0 0 1> 0.212 141.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
182 57 60 11 0 0
57 182 60 -11 0 0
60 60 208 0 0 0
11 -11 0 49 0 0
0 0 0 0 49 11
0 0 0 0 11 62
Compliance Tensor Sij (10-12Pa-1)
6.6 -1.7 -1.4 -1.9 0 0
-1.7 6.6 -1.4 1.9 0 0
-1.4 -1.4 5.6 0 0 0
-1.9 1.9 0 21.1 0 0
0 0 0 0 21.1 -3.7
0 0 0 0 -3.7 16.7
Shear Modulus GV
59 GPa
Bulk Modulus KV
103 GPa
Shear Modulus GR
56 GPa
Bulk Modulus KR
102 GPa
Shear Modulus GVRH
57 GPa
Bulk Modulus KVRH
102 GPa
Elastic Anisotropy
0.28
Poisson's Ratio
0.26

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00000 0.03289 -0.49773
-0.49773 0.49773 0.00000 0.03289 0.00000 0.00000
0.04969 0.04969 -0.66552 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
0.70466 C/m2
Crystallographic Direction vmax
-0.00000
-0.00000
-1.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
5.84 -0.00 0.00
-0.00 5.84 0.00
0.00 0.00 5.76
Dielectric Tensor εij (total)
45.07 -0.00 0.00
-0.00 45.07 0.00
0.00 0.00 29.81
Polycrystalline dielectric constant εpoly
(electronic contribution)
5.81
Polycrystalline dielectric constant εpoly
(total)
39.98
Refractive Index n
2.41
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ZnPbO3 (mp-1078329) 0.1921 0.023 3
TiZnO3 (mp-1078470) 0.1220 0.055 3
TiMnO3 (mp-19376) 0.1646 0.034 3
TiMnO3 (mp-819044) 0.1697 0.034 3
TiFeO3 (mp-556816) 0.1946 0.023 3
Li3MnNb4O12 (mp-782651) 0.3018 0.026 4
Li3Nb4NiO12 (mp-772009) 0.2246 0.090 4
Li3Nb4FeO12 (mp-771984) 0.2404 0.041 4
Li13Nb14ZnO42 (mp-768142) 0.2410 0.013 4
LiCoOF2 (mp-849507) 0.3022 0.099 4
Sc2O3 (mp-755313) 0.3609 0.039 2
Y2O3 (mp-754759) 0.3690 0.051 2
Cr3N2 (mp-1014444) 0.3750 0.154 2
Ga2O3 (mp-1243) 0.3458 0.029 2
In2O3 (mp-22323) 0.3541 0.029 2
Li4Fe2TeWO12 (mp-768021) 0.4733 0.070 5
Li4Cr2TeWO12 (mp-775566) 0.5674 0.075 5
Li4MnV2WO12 (mp-773239) 0.6165 0.090 5
Li4Mn2TeWO12 (mp-768044) 0.5540 0.058 5
Li4V2CrTeO12 (mp-775632) 0.5933 0.103 5
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

LiNbO3 films were deposited by PLD from LiNbO3 crystalline or from three different stoichiometric or Li-enriched LiNbO3 targets. Polycrystalline films were prepared on SiO2/Si or sapphire substrates a [...]
LiNbO3 crystals with variety of dopants were investigated in this study. They were all grown in air by a balance controlled Czochralski method along the c-axis. The doping concentrations of some typic [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition LiNbO3.

Text computed by synthesisproject.org.

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Li_sv O Nb_pv
Final Energy/Atom
-7.8582 eV
Corrected Energy
-82.7955 eV
-82.7955 eV = -78.5817 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 415526
  • 164260
  • 28299
  • 28300
  • 164933
  • 84578
  • 155360
  • 28295
  • 74469
  • 94493
  • 247735
  • 28298
  • 247736
  • 90746
  • 247734
  • 61118
  • 169695
  • 250775
  • 109458
  • 94492
  • 167130
  • 247737
  • 28297
  • 169696
  • 28301
  • 28302
  • 35014
  • 28294
  • 90745
  • 169697
  • 155361
  • 28296
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User remarks:
  • Lithium niobate

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)