Research Papers in Physics and Astronomy


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Published in Phys. Rev. B VOLUME 56, NUMBER 16, 21 April 1986. Copyright © 1986 The American Physical Society. Used by permission.


We have made an a prior; theoretical study of the potential-energy surfaces for KCaF3 and RbCaF3, and have examined the relative stability of the various lower-symmetry structures generated from the cubic perovskite phase by "rotations" of the CaF6 octahedra. A completely new ground state was discovered which, when included in the sequence of energy levels, allows us to give a full account both qualitatively and, in the case of RbCaF3, quantitatively of the phase transition sequences in both systems.

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