Analysis of electrostatic stability and ordering in quaternary perovskite solid solutions

Clovis Caetano, Keith T. Butler, Aron Walsh

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Abstract

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 : Condensed Matter and Materials Physics
Volume93
Issue number14
DOIs
Publication statusPublished - 25 Apr 2016

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Perovskite
Electrostatics
Solid solutions
solid solutions
electrostatics
Enthalpy
enthalpy
Superlattices
perovskite
Oxides
Ground state
Lattice constants
metal oxides
superlattices
Cations
tendencies
Positive ions
Metals
cations
ground state

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Analysis of electrostatic stability and ordering in quaternary perovskite solid solutions. / Caetano, Clovis; Butler, Keith T.; Walsh, Aron.

In: Physical Review B : Condensed Matter and Materials Physics, Vol. 93, No. 14, 144205, 25.04.2016.

Research output: Contribution to journalArticle

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