Analysis of electrostatic stability and ordering in quaternary perovskite solid solutions

Clovis Caetano, Keith T. Butler, Aron Walsh

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9 Citations (Scopus)


There are three distinct classes of perovskite structured metal oxides, defined by the charge states of the cations: AIBVO3,AIIBIVO3, and AIIIBIIIO3. We investigated the stability of cubic quaternary solid solutions ABO3-A′B′O3 using a model of point-charge lattices. The mixing enthalpies were calculated and compared for the three possible types of combinations of the compounds, both for the random alloys and the ground-state-ordered configurations. The mixing enthalpy of the (I,V)O3-(III,III)O3 alloy is always larger than the other alloys. We found that, different from homovalent alloys, for these heterovalent alloys a lattice constant mismatch between the constituent compounds could contribute to stabilize the alloy. At low temperatures, the alloys present a tendency to spontaneous ordering, forming superlattices consisting of alternated layers of ABO3 and A′B′O3 along the [110] direction.

Original languageEnglish
Article number144205
JournalPhysical Review B
Issue number14
Publication statusPublished - 2016 Apr 25

Bibliographical note

Funding Information:
This work was supported by the British Research Council EPSRC (Grants No. EP/M009580/1 and No. EP/K016288/1) and by the Brazilian Research Agency CNPq. C.C. thanks CNPq (Grant No. 249280/2013-2 PDE). A.W. acknowledges support from the European Research Council (Grant No. 277757).

Publisher Copyright:
© 2016 American Physical Society.

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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