Correlations between tetragonality, polarization, and ionic displacement in PbTiO3-derived ferroelectric perovskite solid solutions

Tingting Qi, Ilya Grinberg, Andrew M. Rappe

Research output: Contribution to journalArticlepeer-review

79 Scopus citations

Abstract

We use first-principles density-functional theory calculations to investigate the dependence of tetragonality on local structure in a variety of ferroelectric solid solutions. We demonstrate that tetragonality is strongly coupled to the B -cation displacement and weakly coupled to the A -cation displacement. Examination of various Bi M3+ O3 additives to PbTiO3 for different M3+ ionic sizes reveals that substitution of either small B cations or low doping of large B cations gives rise to large spontaneous polarization and tetragonality. Understanding how the phase transition temperature (Tc) and tetragonality are affected by Pb- and Bi-based perovskite additives provides a rational path for designing new high-temperature piezoelectric materials.

Original languageEnglish
Article number134113
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume82
Issue number13
DOIs
StatePublished - 15 Oct 2010
Externally publishedYes

Fingerprint

Dive into the research topics of 'Correlations between tetragonality, polarization, and ionic displacement in PbTiO3-derived ferroelectric perovskite solid solutions'. Together they form a unique fingerprint.

Cite this