Perovskites & Ferroelectrics

Perovskite Titanates

Titanate perovskites including BaTiO3 — the original ferroelectric ceramic — and quantum-paraelectric SrTiO3. Multilayer ceramic capacitors built on this family are produced in the trillions annually.

At a glance

Class Statistics

Compounds Tracked
787
Multi-Source DFT
55
With Synthesis Routes
6
Avg. Agreement
1.00 / 1.00
Overview

What are Perovskite Titanates?

Perovskite titanates represent a cornerstone class of functional oxide ceramics characterized by the general chemical formula ABO3, where the A-site is typically an alkaline earth metal and the B-site is titanium. This structural arrangement, defined by a corner-sharing network of TiO6 octahedra, facilitates a wide array of electronic and dielectric behaviors. The most prominent member, barium titanate (BaTiO3), is celebrated as the foundational ferroelectric material, exhibiting a spontaneous electric polarization that can be reversed by an external field. In contrast, strontium titanate (SrTiO3) acts as a quantum paraelectric, maintaining high permittivity without transitioning into a ferroelectric state at ambient temperatures. The significance of this material family cannot be overstated, particularly in the microelectronics industry. Their high dielectric constants and tunable properties make them indispensable for the fabrication of multilayer ceramic capacitors (MLCCs), which are manufactured in the trillions annually to regulate power and signal integrity in virtually every modern electronic device. Beyond capacitors, perovskite titanates are extensively researched for applications in non-volatile memory, piezoelectric sensors, and electro-optic modulators. Their versatility stems from the ability to substitute ions on both the A and B sites, allowing researchers to precisely engineer band gaps, lattice constants, and phase transition temperatures. As the industry pushes toward further miniaturization, the study of thin-film titanates and their interfacial properties remains a vibrant area of materials science, promising continued innovation in energy storage and high-frequency communication technologies.

Members

Top Perovskite Titanates

Ranked by data richness — literature synthesis coverage, multi-source DFT corroboration, and patent activity.

FormulaBand GapBest EAH (eV/atom)StabilityDFT SourcesRecipes
BaTiO30.36–2.51 eV0.0000On hull (stable)255
SrTiO31.74–1.85 eV0.0000On hull (stable)236
CaTiO31.83–3.57 eV0.0000On hull (stable)210
O3PbTi1.58–2.32 eV0.0000On hull (stable)30
Sr3Ti2O71.84 eV0.0000On hull (stable)22
Ba2TiO41.88–4.36 eV0.0000On hull (stable)21
CaTiSiO51.47–2.99 eV0.0000On hull (stable)20
Ca2O6Ti21.83–3.57 eV0.0000On hull (stable)20
BaTi4O92.70 eV0.0101Near hull (likely stable)12
CaTiO20.02 eV0.1562Above hull20
CaO2Ti0.02 eV0.1562Above hull10
Ba2O6Ti20.36–2.51 eV0.0000On hull (stable)20
O3Pb1Ti11.58–2.32 eV0.0000On hull (stable)10
TiPbO31.58–2.32 eV0.0000On hull (stable)20
Ba1O3Ti10.36–2.51 eV0.0000On hull (stable)10
Sr2Ti6N2O111.76–2.21 eV0.0279Metastable20
Ba6O18Ti60.36–2.51 eV0.0000On hull (stable)20
BaO3Ti0.36–2.51 eV0.0000On hull (stable)20
Ca2Ti6N2O111.82–2.27 eV0.0603Metastable20
O12Pb4Ti41.58–2.32 eV0.0000On hull (stable)20
Ca4O20Si4Ti41.47–2.99 eV0.0000On hull (stable)10
Sr2CaTi3O91.78–2.07 eV0.0120Near hull (likely stable)20
Sr5ZrTi4O151.76–1.95 eV0.0168Near hull (likely stable)20
CaTi2O52.76–2.91 eV0.0030Near hull (likely stable)20
Ca2O10Si2Ti21.47–2.99 eV0.0000On hull (stable)10
Ca2Ti3O82.44–2.77 eV0.0000On hull (stable)20
SrCaTi2O61.98–2.10 eV0.0135Near hull (likely stable)20
Sr4ZrTi3O121.75–1.98 eV0.0282Metastable20
Ba2O18Ti82.70 eV0.0101Near hull (likely stable)20
BaTi2O51.83–2.80 eV0.0000On hull (stable)20
Ca3Ti2O72.53 eV0.0026Near hull (likely stable)20
O3Sr1Ti11.74–1.85 eV0.0000On hull (stable)10
Ba2O20Pr4Ti61.95 eV0.0034Near hull (likely stable)20
Ba2SrTi3O91.81 eV0.0073Near hull (likely stable)20
Ba3Ti2O72.27 eV0.0319Metastable20
Ba4CaTi5O151.71 eV0.0281Metastable20
BaSr3Ti4O121.74 eV0.0037Near hull (likely stable)20
Ca2TiO41.57 eV0.0361Metastable20
Ca2TiSiO62.37 eV0.1043Above hull20
O7Sr3Ti21.84 eV0.0000On hull (stable)20
Sr2TiO41.91 eV0.0000On hull (stable)20
Sr3CaTi4O121.92 eV0.0099Near hull (likely stable)20
Sr3ZrTi2O91.94 eV0.0180Near hull (likely stable)20
Sr4Zr3TiO122.60 eV0.0154Near hull (likely stable)20
SrCa3Ti4O122.17 eV0.0096Near hull (likely stable)20
Ti5Pb5O140.41 eV0.0941Metastable20
CaO6PbTi22.00–2.23 eV0.0103Near hull (likely stable)20
Ba4F16O4Ti43.34 eV0.0000On hull (stable)20
Ca1O3Ti11.83–3.57 eV0.0000On hull (stable)10
O14Pb2Ti61.98 eV0.0015Near hull (likely stable)20
Reference

Frequently Asked Questions

How many perovskite titanates are in the database?

787 perovskite titanates are tracked, of which 55 have multi-source DFT validation and 6 have documented synthesis routes.

More questions
What is the most data-rich perovskite titanate?
BaTiO3 is the most thoroughly characterized, with 32 reported structures.
Which perovskite titanate has the widest band gap?
Among the top compounds, Ba2TiO4 has the widest reported DFT band gap (4.36 eV).
What makes the perovskite structure unique for titanates?
The perovskite structure is highly flexible, allowing for significant lattice distortions and atomic displacements within the TiO6 octahedra, which directly give rise to ferroelectricity and other tunable dielectric responses.
Why are barium titanate-based materials so important for electronics?
They possess an exceptionally high dielectric constant, which allows for the creation of extremely compact and efficient capacitors that are essential for the operation of modern circuit boards.
How does strontium titanate differ from barium titanate?
While both share the same crystal structure, strontium titanate remains paraelectric over a much broader temperature range and is often used as a high-quality substrate for growing other complex oxide thin films.
Can the properties of perovskite titanates be modified?
Yes, their properties are highly tunable through chemical doping or substitution on the A and B sites, as well as through the application of epitaxial strain when grown as thin films.
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