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Polar-Soft-Mode-Driven Structural Phase Transition in SrTiO3.

A Bussmann-Holder¹, H Büttner, A R Bishop

¹Max-Planck-Institute for Solid State Research, Heisenbergstrasse 1, D-70569 Stuttgart, Germany.

Physical Review Letters

|November 13, 2007

Summary

This summary is machine-generated.

The structural phase transition in strontium titanate (SrTiO3) is driven by polar instability, not independent of the ferroelectric soft mode. Oxygen isotope changes significantly impact transition temperature and induce unique cluster formations.

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Area of Science:

Materials Science
Condensed Matter Physics
Solid State Chemistry

Background:

The structural phase transition of strontium titanate (SrTiO3) at 105 K was previously thought to be independent of the ferroelectric soft mode.
Understanding the driving mechanisms of phase transitions in perovskite oxides is crucial for their technological applications.

Purpose of the Study:

To investigate the relationship between the structural phase transition and the ferroelectric soft mode in SrTiO3.
To explore the impact of oxygen isotope substitution on the phase transition dynamics and properties.
To elucidate the underlying mechanisms of ferroelastic-type cluster formation.

Main Methods:

Theoretical investigation employing first-principles calculations.
Analysis of electron-lattice coupling and mode-mode interactions.
Prediction of isotope effects on transition temperatures.

Main Results:

The structural phase transition in SrTiO3 is driven by the same long-wavelength polar instability associated with the ferroelectric soft mode.
Isotopic substitution of oxygen-16 (16O) with oxygen-18 (18O) is predicted to increase the transition temperature by 3.8 K.
Dynamical polarizability-induced ferroelastic-type cluster formation occurs above the transition temperature, stemming from electron-lattice driven mode-mode coupling.

Conclusions:

The study refutes the independence of the structural phase transition from the ferroelectric soft mode in SrTiO3.
Oxygen isotope effects play a significant role in tuning the phase transition temperature and material properties.
The coexistence of order-disorder and displacive dynamics is evidenced by precursor domains, highlighting complex phase transition behavior.