material

TiO2

ID:

mp-1840

DOI:

10.17188/1193092


Tags: Titanium oxide Titanium oxide - brookite, nanocrystalline Brookite Titanium dioxide Lithium titanium oxide (0.75/1/2)

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
Unknown
Formation Energy / Atom
-3.499 eV

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

Energy Above Hull / Atom
0.020 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
4.01 g/cm3

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

Decomposes To
TiO2
Band Gap
2.298 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
Pbca [61]
Hall
-P 2ac 2ab
Point Group
mmm
Crystal System
orthorhombic

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]
GaP (mp-2490) <1 1 0> <0 0 1> 0.003 85.7
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.011 204.5
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.016 51.1
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.017 85.7
SiC (mp-7631) <1 0 0> <1 1 0> 0.020 140.3
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.031 199.9
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.033 306.7
MoSe2 (mp-1634) <1 0 0> <0 0 1> 0.037 257.0
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.040 85.7
SiO2 (mp-6930) <1 1 0> <0 0 1> 0.044 142.8
SiC (mp-7631) <1 0 1> <0 1 1> 0.045 335.4
Fe2O3 (mp-24972) <1 0 0> <0 0 1> 0.054 142.8
CsI (mp-614603) <1 0 0> <1 0 0> 0.057 306.7
YAlO3 (mp-3792) <0 1 1> <0 1 0> 0.065 48.0
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.067 153.3
GdScO3 (mp-5690) <0 1 0> <1 0 1> 0.069 175.7
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.069 153.3
LiAlO2 (mp-3427) <1 0 1> <0 0 1> 0.076 85.7
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.083 280.6
SiC (mp-7631) <0 0 1> <0 1 1> 0.086 167.7
GaN (mp-804) <0 0 1> <0 0 1> 0.089 142.8
SiC (mp-11714) <0 0 1> <0 1 1> 0.095 167.7
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 0.096 142.8
Te2Mo (mp-602) <1 0 1> <0 1 0> 0.105 336.3
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.106 153.3
AlN (mp-661) <1 0 0> <1 1 0> 0.108 140.3
MgF2 (mp-1249) <1 0 0> <0 1 0> 0.110 144.1
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.115 314.1
Si (mp-149) <1 1 0> <0 0 1> 0.116 85.7
GaP (mp-2490) <1 0 0> <1 0 0> 0.117 153.3
Cu (mp-30) <1 1 0> <0 1 1> 0.118 55.9
Mg (mp-153) <1 0 1> <1 1 0> 0.120 280.6
LiAlO2 (mp-3427) <0 0 1> <0 1 0> 0.121 192.2
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.125 85.7
TePb (mp-19717) <1 0 0> <1 0 0> 0.130 255.6
Au (mp-81) <1 1 0> <0 1 1> 0.145 223.6
Ga2O3 (mp-886) <1 0 1> <1 1 0> 0.145 140.3
CdS (mp-672) <1 0 0> <1 0 0> 0.149 255.6
Au (mp-81) <1 1 1> <0 1 1> 0.160 335.4
LiF (mp-1138) <1 0 0> <0 1 0> 0.162 336.3
SiC (mp-11714) <1 0 1> <0 1 1> 0.179 223.6
WS2 (mp-224) <0 0 1> <0 0 1> 0.180 142.8
YAlO3 (mp-3792) <1 1 0> <1 1 0> 0.181 280.6
Mg (mp-153) <1 1 0> <0 0 1> 0.181 28.6
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.181 142.8
Te2Mo (mp-602) <1 1 0> <1 1 0> 0.182 280.6
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.192 306.7
TiO2 (mp-390) <1 0 0> <0 0 1> 0.200 257.0
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.204 153.3
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.209 255.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
279 144 134 0 0 0
144 285 158 0 0 0
134 158 287 0 0 0
0 0 0 91 0 0
0 0 0 0 94 0
0 0 0 0 0 70
Compliance Tensor Sij (10-12Pa-1)
5.2 -1.8 -1.4 0 0 0
-1.8 5.7 -2.3 0 0 0
-1.4 -2.3 5.4 0 0 0
0 0 0 11 0 0
0 0 0 0 10.6 0
0 0 0 0 0 14.2
Shear Modulus GV
79 GPa
Bulk Modulus KV
191 GPa
Shear Modulus GR
77 GPa
Bulk Modulus KR
191 GPa
Shear Modulus GVRH
78 GPa
Bulk Modulus KVRH
191 GPa
Elastic Anisotropy
0.12
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
18
U Values
--
Pseudopotentials
VASP PAW: O Ti_pv
Final Energy/Atom
-8.9534 eV
Corrected Energy
-226.1177 eV
-226.1177 eV = -214.8811 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 56155
  • 261745
  • 647563
  • 154605
  • 154606
  • 261744
  • 15409
  • 31122
  • 36408
  • 36409
  • 36410
  • 36411
  • 77693

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)