material

SrTiO3

ID:

mp-4651

DOI:

10.17188/1208312


Tags: Strontium titanium trioxide Strontium titanate Strontium titanate - containing (18)O Strontium titanate(IV) Tausonite Strontium titanate - LT

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
-3.569 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
4.97 g/cm3

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

Decomposes To
Stable
Band Gap
1.849 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
I4/mcm [140]
Hall
-I 4 2c
Point Group
4/mmm
Crystal System
tetragonal

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]
PbSe (mp-2201) <1 0 0> <0 0 1> 0.000 155.0
GaSb (mp-1156) <1 0 0> <0 0 1> 0.003 155.0
SiC (mp-11714) <0 0 1> <1 0 1> 0.003 107.7
SiC (mp-7631) <0 0 1> <1 0 1> 0.004 107.7
GaN (mp-804) <0 0 1> <1 0 1> 0.005 53.8
CsI (mp-614603) <1 0 0> <0 0 1> 0.010 62.0
CdSe (mp-2691) <1 0 0> <0 0 1> 0.011 155.0
CdS (mp-672) <0 0 1> <1 0 1> 0.015 107.7
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.018 248.0
Ag (mp-124) <1 0 0> <0 0 1> 0.019 155.0
ZnO (mp-2133) <1 0 0> <0 0 1> 0.024 279.0
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.025 279.0
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.029 352.2
TiO2 (mp-390) <1 1 0> <1 1 1> 0.035 208.7
CsI (mp-614603) <1 1 1> <1 0 1> 0.037 107.7
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.039 248.0
GaN (mp-804) <1 1 0> <1 0 0> 0.040 88.0
Ni (mp-23) <1 0 0> <0 0 1> 0.041 62.0
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.050 279.0
CsI (mp-614603) <1 1 0> <1 0 0> 0.057 88.0
SiC (mp-8062) <1 0 0> <0 0 1> 0.073 155.0
Au (mp-81) <1 0 0> <0 0 1> 0.077 155.0
Al2O3 (mp-1143) <0 0 1> <1 0 1> 0.078 161.5
BN (mp-984) <0 0 1> <0 0 1> 0.088 217.0
Bi2Se3 (mp-541837) <0 0 1> <1 0 1> 0.100 107.7
TeO2 (mp-2125) <0 0 1> <1 0 1> 0.100 161.5
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.102 155.0
CdWO4 (mp-19387) <1 0 0> <1 0 0> 0.119 220.1
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.120 155.0
Mg (mp-153) <1 0 0> <0 0 1> 0.136 248.0
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.140 62.0
InAs (mp-20305) <1 0 0> <0 0 1> 0.141 155.0
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 0.150 352.2
Mg (mp-153) <1 1 0> <1 0 0> 0.158 88.0
LaF3 (mp-905) <0 0 1> <1 0 1> 0.172 323.1
KCl (mp-23193) <1 1 0> <1 0 0> 0.178 176.1
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 0.183 352.2
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.196 44.0
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.214 279.0
LiAlO2 (mp-3427) <1 1 0> <1 0 1> 0.217 323.1
InP (mp-20351) <1 0 0> <0 0 1> 0.221 279.0
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.224 186.0
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.230 155.0
NdGaO3 (mp-3196) <1 0 1> <1 0 1> 0.240 53.8
C (mp-48) <1 0 0> <1 0 0> 0.246 176.1
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.247 44.0
WS2 (mp-224) <1 0 1> <1 0 1> 0.248 323.1
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.248 31.0
Al2O3 (mp-1143) <1 0 1> <1 0 1> 0.250 269.2
GaN (mp-804) <1 1 1> <1 0 1> 0.250 215.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
297 83 112 0 0 0
83 297 112 0 0 0
112 112 311 0 0 0
0 0 0 102 0 0
0 0 0 0 102 0
0 0 0 0 0 108
Compliance Tensor Sij (10-12Pa-1)
4.0 -0.7 -1.2 -0.0 -0.0 0
-0.7 4.0 -1.2 0.0 0.0 0
-1.2 -1.2 4.1 0.0 0.0 0
-0.0 0.0 0.0 9.8 0.0 0
-0.0 0.0 0.0 0.0 9.8 0
0 0 0 0 0 9.3
Shear Modulus GV
102 GPa
Bulk Modulus KV
169 GPa
Shear Modulus GR
102 GPa
Bulk Modulus KR
168 GPa
Shear Modulus GVRH
102 GPa
Bulk Modulus KVRH
168 GPa
Elastic Anisotropy
0.02
Poisson's Ratio
0.25

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
6.43 0.00 0.00
0.00 6.43 0.00
0.00 0.00 6.46
Dielectric Tensor εij (total)
7.93 0.00 0.00
0.00 7.93 0.00
0.00 0.00 7.53
Polycrystalline dielectric constant εpoly
(electronic contribution)
6.44
Polycrystalline dielectric constant εpoly
(total)
7.80
Refractive Index n
2.54
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CaSiO3 (mp-3387) 0.2275 0.242 3
CaSiO3 (mp-3382) 0.1389 0.244 3
BaZrO3 (mp-1019544) 0.0619 0.000 3
LaAlO3 (mp-1080080) 0.2508 0.001 3
SrHfO3 (mp-13108) 0.2152 0.029 3
Sr9LaTi10O30 (mp-695042) 0.2683 0.000 4
Sr2FeMoO6 (mp-905403) 0.1994 0.002 4
Sr2MgOsO6 (mp-1078180) 0.1394 0.000 4
Sr2TiMoO6 (mp-1078580) 0.2049 0.003 4
Fe2O3 (mp-1068212) 0.6310 0.838 2
Nd2O3 (mp-33029) 0.6433 0.930 2
Fe4P (mp-20885) 0.6427 0.698 2
Ni4O (mp-1094082) 0.6433 1.525 2
Ni4N (mp-1094090) 0.6433 0.074 2
NaSr8NdTi10O30 (mp-695470) 0.2875 0.009 5
NaSr2LaTi4O12 (mp-694876) 0.3296 0.008 5
NaSr3LaTi5O15 (mp-40830) 0.4109 0.006 5
NaSr9Fe5(MoO6)5 (mp-706231) 0.4082 0.010 5
NaLaMgWO6 (mp-566983) 0.4213 0.027 5
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) 0.4312 0.036 6
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

Polymers that form a complex with metal ions from nitrate salts can be used to prepare precursors for the production of high temperature superconductor (HTSC) ceramics that can be processed using adva [...]
All the samples were prepared on SrTiO3 single crystalline substrates (001)-oriented, using the same number of laser ablation pulses (N=5000) and stencils with the same aperture diameter (350nm). [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition SrTiO3.

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 Sr_sv
Final Energy/Atom
-8.0257 eV
Corrected Energy
-84.4711 eV
-84.4711 eV = -80.2574 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 56718
  • 187619
  • 187480
  • 181652
  • 65089
  • 80874
  • 182762
  • 187296
  • 186895
  • 65090
  • 192314
  • 182247
  • 248379
  • 65088
  • 76186
  • 262269
  • 80872
  • 186725
  • 184455
  • 23076
  • 91899
  • 182764
  • 80871
  • 201256
  • 290370
  • 182248
  • 182763
  • 248380
  • 80873
  • 290617
  • 56092
  • 184921
  • 170091
  • 27045
  • 56717
  • 191828
  • 94573

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)