Perovskite to antiperovskite in abf3compounds
- 1 April 1990
- journal article
- research article
- Published by Taylor & Francis in Ferroelectrics
- Vol. 104 (1) , 417-422
- https://doi.org/10.1080/00150199008223849
Abstract
Results of static energy calculations using ab initio Gordon-Kim potentials for ABF3 perovskites, where A is an alkali metal ion and B is an alkaline earth metal ion, are presented which demonstrate the role of the relative size of A and B in determining the ground state. Our results point out that the antiperovskite structure, obtained by interchanging the positions of A and B, can be viewed as a highly distorted perovskite structure, or vice versa. The energetics of NaCaF3, a predicted ferroelectric, are analyzed in detail.Keywords
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