Octahedral tilt instability of ReO3 -type crystals

Philip B. Allen, Yiing Rei Chen, Santanu Chaudhuri, Clare P. Grey

Research output: Contribution to journalArticle

11 Citations (Scopus)

Abstract

The octahedron tilt transitions of AB X3 perovskite-structure materials lead to antipolar arrangements of dipoles, with the low temperature (T) structure having six sublattices polarized along various crystallographic directions. It is shown that an important mechanism driving the transition is long-range dipole-dipole forces acting on both displacive and induced parts of the anion dipole. This acts in concert with short-range repulsion, allowing a gain of electrostatic (Madelung) energy, both dipole-dipole and charge-charge, because the unit cell shrinks when the hard ionic spheres of the rigid octahedron tilt out of a linear alignment.

Original languageEnglish
Article number172102
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume73
Issue number17
DOIs
Publication statusPublished - 2006 May 16

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Perovskite
Anions
Electrostatics
Negative ions
dipoles
Crystals
crystals
Temperature
sublattices
perovskite
Direction compound
alignment
electrostatics
anions
cells
energy

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

Octahedral tilt instability of ReO3 -type crystals. / Allen, Philip B.; Chen, Yiing Rei; Chaudhuri, Santanu; Grey, Clare P.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 73, No. 17, 172102, 16.05.2006.

Research output: Contribution to journalArticle

Allen, Philip B. ; Chen, Yiing Rei ; Chaudhuri, Santanu ; Grey, Clare P. / Octahedral tilt instability of ReO3 -type crystals. In: Physical Review B - Condensed Matter and Materials Physics. 2006 ; Vol. 73, No. 17.
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