Journal of the Ceramic Society of Japan
Online ISSN : 1348-6535
Print ISSN : 1882-0743
ISSN-L : 1348-6535
Feature: Cutting edge research on electroceramics 2018: Full papers
Ab initio prediction of structural phase-transition temperature of SrTiO3 from finite-temperature phonon calculation
Terumasa TADANOShinji TSUNEYUKI
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2019 Volume 127 Issue 6 Pages 404-408

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Abstract

The cubic-to-tetragonal phase transition temperature Tc of SrTiO3 is predicted from first-principles anharmonic lattice dynamics simulation. By using the self-consistent phonon approach, we compute finite-temperature phonon dispersion of cubic and tetragonal SrTiO3. By comparing the Helmholtz free energies of the two phases calculated with anharmonic effects included, we obtain Tc ∼ 80 K, which is comparable with the experimental value of 105 K. In addition, we show that the nuclear quantum effect is significant for predicting Tc. Our approach is efficient and provides a convenient way of predicting the phase stability of solids including ceramics, where the conventional approach based on the harmonic approximation often breaks down.

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© 2019 The Ceramic Society of Japan
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