English

What controls the temperature of a soft mode-driven structural phase transition?

Materials Science 2013-12-05 v1

Abstract

We have used an effective model of ferroelectric PbTiO3_{3}, which displays a representative soft mode-driven phase transition, to investigate how different features of the potential-energy surface affect the transition temperature TCT_{\rm C}. We find that the energy difference between PbTiO3_{3}'s high-symmetry (cubic) and low-symmetry (tetragonal) phases (which we call ground state energy EgsE_{gs}) is the parameter that most directly and strongly determines TCT_{\rm C}. We have also found that other simple features of the energy landscape, such as the amplitude of the distortion connecting the high-symmetry and low-symmetry structures, can be used as a predictor for TCT_{\rm C} only as long as they are correlated with the magnitude of EgsE_{gs}. We discuss how our results relate to the expected behaviors that can be derived from simpler theoretical approaches, as well as to phenomenological studies in the literature. Our findings support the empirical rule for estimating TCT_{\rm C} proposed by Abrahams et al. [Physical Review 172, 551 (1968)] and clarify its physical interpretation. The evidence also suggests that deviations from the expected behaviors are indicative of complex lattice-dynamical effects involving strong anharmonic interactions (and possibly competition) between the soft phonon driving the transition and other modes of the material.

Keywords

Cite

@article{arxiv.1312.0960,
  title  = {What controls the temperature of a soft mode-driven structural phase transition?},
  author = {Jacek C. Wojdeł and Jorge Íñiguez},
  journal= {arXiv preprint arXiv:1312.0960},
  year   = {2013}
}

Comments

9 pages, 4 figures

R2 v1 2026-06-22T02:20:07.926Z