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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 language | English |
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Article number | 144205 |
Journal | Physical Review B : Condensed Matter and Materials Physics |
Volume | 93 |
Issue number | 14 |
DOIs | |
Publication status | Published - 25 Apr 2016 |
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Dive into the research topics of 'Analysis of electrostatic stability and ordering in quaternary perovskite solid solutions'. Together they form a unique fingerprint.Projects
- 1 Finished
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Multi-Scale Modelling of Hybrid Perovskites for Solar Cells
Walsh, A.
Engineering and Physical Sciences Research Council
1/02/15 → 31/01/18
Project: Research council