First-principles study of the multi-mode anti-ferroelectric transition of PbZrO3

Jorge Iniguez; Massimiliano Stengel; Sergey Prosandeev; L. Bellaiche

doi:10.1103/PhysRevB.90.220103

First-principles study of the multi-mode anti-ferroelectric transition of PbZrO3

Materials Science 2015-06-22 v1

Authors: Jorge Iniguez , Massimiliano Stengel , Sergey Prosandeev , L. Bellaiche

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Abstract

We have studied ab initio the phase transition in PbZrO3, a perovskite oxide usually presented as the prototypic anti-ferroelectric material. Our work reveals the crucial role that anti-ferrodistortive modes -- involving concerted rotations of the oxygen octahedra in the structure -- play in the transformation, as they select the observed anti-ferroelectric phase, among competing structural variants, via a cooperative trilinear coupling.

Keywords

first-principles study PbZrO3 anti-ferroelectric transition anti-ferrodistortive modes oxygen octahedra rotations trilinear coupling perovskite oxide

Cite

@article{arxiv.1407.8405,
  title  = {First-principles study of the multi-mode anti-ferroelectric transition of PbZrO3},
  author = {Jorge Iniguez and Massimiliano Stengel and Sergey Prosandeev and L. Bellaiche},
  journal= {arXiv preprint arXiv:1407.8405},
  year   = {2015}
}

Comments

5 pages with 3 figures embedded. More information at http://departments.icmab.es/leem/jorge

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