The calculation of defect energies in the perovskite fluoride KMnF3
- 1 June 1981
- journal article
- research article
- Published by Taylor & Francis in Philosophical Magazine A
- Vol. 43 (6) , 1473-1482
- https://doi.org/10.1080/01418618108239522
Abstract
A set of interatomic potentials to describe the compound KMnF3 is developed. The near-neighbour cation—anion interactions are described by a conventional Born-Mayer potential; the second-neighbour anion-anion interactions use a more recent empirical potential developed for the alkali halides. These potentials are used to calculate point defect and migration energies for this compound. The results of the calculations indicate that the intrinsic disorder in KMnF3 should be Frenkel disorder on the anion sublattice; however, the isolated anion interstitial is not the most stable configuration—a dumb-bell configuration involving two interstitial anions and an anion vacancy aligned along the 〈100〉 direction is more likely.This publication has 12 references indexed in Scilit:
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