Analysis of electrostatic stability and ordering in quaternary perovskite solid solutions

Clovis Caetano, Keith T. Butler, Aron Walsh

Research output: Contribution to journalArticlepeer-review

11 Scopus citations


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
StatePublished - 25 Apr 2016

Bibliographical note

Publisher Copyright:
© 2016 American Physical Society.


Dive into the research topics of 'Analysis of electrostatic stability and ordering in quaternary perovskite solid solutions'. Together they form a unique fingerprint.

Cite this