material

BaTiO3

ID:

mp-5986

DOI:

10.17188/1272706


Tags: Barium titanate Barium titanate(IV) Barium titanium oxide Barium titanate - tetragonal part Barium titanate - nanocrystalline Barium titanate - nanosized Perovskite-(Ba) Barium trioxotitanate High pressure experimental phase

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
Non-magnetic
Formation Energy / Atom
-3.504 eV

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

Energy Above Hull / Atom
0.003 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
5.74 g/cm3

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

Decomposes To
BaTiO3
Band Gap
1.723 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
P4mm [99]
Hall
P 4 2
Point Group
4mm
Crystal System
tetragonal

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]
BaTiO3 (mp-5986) <1 0 1> <1 0 1> 0.001 23.3
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.001 16.0
PbS (mp-21276) <1 0 0> <0 0 1> 0.001 144.0
BaTiO3 (mp-5986) <1 1 1> <1 1 1> 0.001 28.8
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.001 16.9
BaTiO3 (mp-5986) <1 1 0> <1 1 0> 0.001 23.9
C (mp-66) <1 0 0> <0 0 1> 0.002 64.0
LiGaO2 (mp-5854) <0 1 1> <1 1 1> 0.010 86.3
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.011 64.0
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.018 208.0
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.020 338.0
Bi2Se3 (mp-541837) <1 0 1> <1 0 0> 0.024 253.5
GdScO3 (mp-5690) <1 0 0> <1 0 1> 0.024 46.5
Fe3O4 (mp-19306) <1 1 1> <1 0 0> 0.036 253.5
NaCl (mp-22862) <1 1 1> <1 0 0> 0.038 169.0
Bi2Se3 (mp-541837) <1 0 0> <1 0 0> 0.040 253.5
MgO (mp-1265) <1 1 1> <1 0 0> 0.043 253.5
Te2W (mp-22693) <0 1 0> <1 1 0> 0.044 215.1
LiF (mp-1138) <1 1 1> <1 0 1> 0.045 116.4
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.046 64.0
MgO (mp-1265) <1 1 0> <1 0 0> 0.048 50.7
ZnTe (mp-2176) <1 1 0> <1 0 0> 0.049 321.1
MgO (mp-1265) <1 0 0> <1 1 0> 0.050 71.7
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.070 101.4
TbScO3 (mp-31119) <1 0 0> <1 0 1> 0.074 46.5
SiO2 (mp-6930) <1 1 1> <1 0 1> 0.074 209.4
BN (mp-984) <0 0 1> <1 0 0> 0.076 152.1
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.100 144.0
GaN (mp-804) <1 0 1> <1 0 0> 0.105 152.1
Fe3O4 (mp-19306) <1 1 0> <1 0 0> 0.107 101.4
LiNbO3 (mp-3731) <1 0 1> <1 1 1> 0.110 230.1
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.113 135.2
BN (mp-984) <1 1 0> <1 1 1> 0.113 201.3
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.114 64.0
NaCl (mp-22862) <1 0 0> <0 0 1> 0.118 32.0
Mg (mp-153) <1 0 1> <1 0 0> 0.121 152.1
ZnO (mp-2133) <1 0 1> <1 1 0> 0.123 215.1
CdS (mp-672) <0 0 1> <1 0 0> 0.131 152.1
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.131 80.0
C (mp-48) <0 0 1> <1 0 0> 0.135 84.5
DyScO3 (mp-31120) <1 0 0> <1 0 1> 0.137 46.5
C (mp-66) <1 1 0> <1 1 1> 0.140 143.8
GaTe (mp-542812) <0 0 1> <1 0 0> 0.142 152.1
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.152 160.0
CdS (mp-672) <1 1 1> <0 0 1> 0.153 208.0
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.159 287.3
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.162 320.0
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.168 160.0
InP (mp-20351) <1 1 1> <1 0 0> 0.172 304.2
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.174 253.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
260 106 77 0 0 0
106 260 77 0 0 0
77 77 87 0 0 0
0 0 0 82 0 0
0 0 0 0 82 0
0 0 0 0 0 116
Compliance Tensor Sij (10-12Pa-1)
5.4 -1.1 -3.9 0 0 0
-1.1 5.4 -3.9 0 0 0
-3.9 -3.9 18.4 0 0 0
0 0 0 12.3 0 0
0 0 0 0 12.3 0
0 0 0 0 0 8.6
Shear Modulus GV
79 GPa
Bulk Modulus KV
125 GPa
Shear Modulus GR
60 GPa
Bulk Modulus KR
86 GPa
Shear Modulus GVRH
69 GPa
Bulk Modulus KVRH
106 GPa
Elastic Anisotropy
2.08
Poisson's Ratio
0.23

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00000 0.22677 0.00000
0.00000 0.00000 0.00000 0.22677 0.00000 0.00000
0.22677 0.22677 3.48733 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
3.50204 C/m2
Crystallographic Direction vmax
0.00000
0.00000
1.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
6.28 0.00 0.00
0.00 6.28 0.00
0.00 0.00 5.19
Dielectric Tensor εij (total)
7.59 0.00 0.00
0.00 7.59 0.00
0.00 0.00 19.47
Polycrystalline dielectric constant εpoly
(electronic contribution)
1.96
Polycrystalline dielectric constant εpoly
(total)
1.96
Refractive Index n
1.40
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
K2SrTa2O7 (mp-7148) 0.7390 0.000 4
SrTaNO2 (mp-754505) 0.6313 0.013 4
Li5CuSO2 (mp-755243) 0.7401 0.055 4
Ba3TiNb4O15 (mp-557072) 0.6992 0.015 4
LiLaNb4O12 (mp-775122) 0.7146 0.069 4
EuTa2O6 (mp-20092) 0.6743 0.015 3
KNbO3 (mp-5246) 0.7071 0.000 3
BaTiO3 (mp-5777) 0.7163 0.001 3
BaTiO3 (mp-5986) 0.0400 0.003 3
KNbO3 (mp-4342) 0.1067 0.002 3
K2NaMo(OF)3 (mp-706271) 0.6395 0.022 5
KNaMo(OF2)2 (mp-975958) 0.7245 0.032 5
Rb2KMo(OF)3 (mp-694891) 0.7242 0.007 5
KZrTl2OF5 (mp-40204) 0.6859 0.058 5
NaLaMgWO6 (mp-566983) 0.7096 0.027 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

Compositionally graded (Ba1-xSrx)TiO3 (BST) (x:0.00.25) thin films were grown on Pt(111)/TiO2/SiO2/Si(100) substrates using layer-by-layer pulsed laser deposition in the temperature range 550650 [...]
Lead-free positive temperature coefficient of resistivity (PTCR) ceramics of 99mol%BaTiO31mol%(Bi1/2Na1/2)TiO3 (BBNT1) and 90mol%BaTiO310mol%(Bi1/2Na1/2)TiO3 (BBNT10) were prepared by the conven [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition BaTiO3.

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: O Ti_pv Ba_sv
Final Energy/Atom
-8.0082 eV
Corrected Energy
-42.1478 eV
-42.1478 eV = -40.0410 eV (uncorrected energy) - 2.1069 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 252558
  • 73642
  • 23759
  • 100801
  • 188644
  • 237105
  • 100800
  • 23758
  • 245945
  • 100799
  • 186457
  • 237107
  • 161340
  • 30617
  • 185407
  • 154345
  • 189381
  • 99737
  • 73646
  • 34637
  • 164385
  • 73643
  • 15453
  • 190835
  • 95436
  • 186459
  • 157806
  • 73645
  • 168763
  • 183932
  • 73644
  • 237108
  • 248395
  • 67520
  • 245946
  • 100802
  • 192889
  • 154343
  • 100803
  • 245944
  • 130020
  • 161418
  • 290023
  • 164388
  • 164387
  • 31153
  • 186458
Submitted by
User remarks:
  • Barium titanate
  • High pressure experimental phase

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)