material

TiO2

ID:

mp-1439

DOI:

10.17188/1190651


Tags: Titanium oxide - HP Titanium oxide - II Titanium dioxide -II

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
-3.487 eV

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

Energy Above Hull / Atom
0.031 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
4.20 g/cm3

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

Decomposes To
TiO2
Band Gap
2.527 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
Pbcn [60]
Hall
-P 2n 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]
LaF3 (mp-905) <1 0 0> <1 0 1> 0.008 106.9
TiO2 (mp-390) <1 1 1> <0 0 1> 0.014 271.5
SiO2 (mp-6930) <1 1 1> <1 1 1> 0.017 263.3
TeO2 (mp-2125) <0 1 0> <1 0 0> 0.019 137.7
TeO2 (mp-2125) <0 0 1> <0 1 0> 0.027 128.0
GaN (mp-804) <1 0 1> <0 1 1> 0.033 170.8
MoSe2 (mp-1634) <1 0 0> <1 1 1> 0.035 307.2
SiC (mp-11714) <1 1 0> <0 0 1> 0.055 271.5
PbS (mp-21276) <1 1 0> <0 0 1> 0.059 203.7
LiGaO2 (mp-5854) <1 1 0> <0 1 1> 0.062 239.1
C (mp-48) <1 0 1> <0 0 1> 0.069 158.4
Mg (mp-153) <1 0 1> <0 1 1> 0.071 170.8
TeO2 (mp-2125) <0 1 1> <1 1 0> 0.084 75.2
SiO2 (mp-6930) <0 0 1> <1 0 1> 0.084 285.2
NdGaO3 (mp-3196) <1 1 1> <0 1 0> 0.086 204.7
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.086 247.9
TiO2 (mp-2657) <1 1 1> <0 1 0> 0.093 204.7
GdScO3 (mp-5690) <0 1 1> <1 0 0> 0.096 55.1
CaCO3 (mp-3953) <0 0 1> <1 0 1> 0.099 285.2
GdScO3 (mp-5690) <0 0 1> <0 1 0> 0.099 128.0
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.101 90.5
C (mp-66) <1 1 1> <1 0 1> 0.112 285.2
LiGaO2 (mp-5854) <0 1 0> <0 1 0> 0.124 332.7
MoSe2 (mp-1634) <0 0 1> <1 0 1> 0.125 142.6
WSe2 (mp-1821) <0 0 1> <1 0 1> 0.126 142.6
AlN (mp-661) <0 0 1> <1 0 0> 0.129 110.2
TiO2 (mp-390) <1 1 0> <1 1 1> 0.130 263.3
Ag (mp-124) <1 1 1> <1 0 0> 0.137 358.1
C (mp-48) <0 0 1> <1 0 0> 0.138 110.2
TePb (mp-19717) <1 1 0> <0 0 1> 0.140 181.0
Te2W (mp-22693) <0 0 1> <0 1 0> 0.142 179.1
Ga2O3 (mp-886) <1 0 1> <0 1 1> 0.143 136.6
LaAlO3 (mp-2920) <1 0 0> <0 1 0> 0.151 281.5
PbS (mp-21276) <1 1 1> <1 0 0> 0.154 247.9
Fe3O4 (mp-19306) <1 1 0> <0 0 1> 0.155 203.7
WSe2 (mp-1821) <1 0 1> <1 1 1> 0.156 307.2
Te2Mo (mp-602) <1 0 0> <1 1 1> 0.165 219.4
LiTaO3 (mp-3666) <1 0 0> <1 0 0> 0.166 220.3
KCl (mp-23193) <1 0 0> <0 1 0> 0.167 204.7
TiO2 (mp-2657) <1 0 1> <0 1 0> 0.168 25.6
LiNbO3 (mp-3731) <1 0 0> <1 0 0> 0.176 220.3
CdS (mp-672) <1 0 1> <1 1 0> 0.179 225.6
WS2 (mp-224) <0 0 1> <0 1 0> 0.181 179.1
MoS2 (mp-1434) <0 0 1> <0 1 0> 0.182 179.1
GdScO3 (mp-5690) <1 0 1> <1 0 1> 0.183 285.2
Au (mp-81) <1 1 1> <1 0 0> 0.184 358.1
LiGaO2 (mp-5854) <0 1 1> <1 1 0> 0.194 300.8
InP (mp-20351) <1 1 1> <1 0 0> 0.196 247.9
TePb (mp-19717) <1 0 0> <1 0 1> 0.197 213.9
SrTiO3 (mp-4651) <1 1 0> <0 1 0> 0.202 307.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
353 133 164 0 0 0
133 280 153 0 0 0
164 153 312 0 0 0
0 0 0 57 0 0
0 0 0 0 118 0
0 0 0 0 0 78
Compliance Tensor Sij (10-12Pa-1)
4 -1 -1.6 0 0 0
-1 5.1 -2 0 0 0
-1.6 -2 5 0 0 0
0 0 0 17.5 0 0
0 0 0 0 8.5 0
0 0 0 0 0 12.8
Shear Modulus GV
83 GPa
Bulk Modulus KV
205 GPa
Shear Modulus GR
78 GPa
Bulk Modulus KR
203 GPa
Shear Modulus GVRH
81 GPa
Bulk Modulus KVRH
204 GPa
Elastic Anisotropy
0.34
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
-8.9420 eV
Corrected Energy
-112.9221 eV
-112.9221 eV = -107.3037 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 15328
  • 158778
  • 158779
  • 158780
  • 202765

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)