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A Priori Predictions Of Phase Transitions In Kcaf3 And Rbcaf3: Existence Of A New Ground State, John W. Flocken, R. A. Guenther, John R. Hardy, L. L. Boyer
A Priori Predictions Of Phase Transitions In Kcaf3 And Rbcaf3: Existence Of A New Ground State, John W. Flocken, R. A. Guenther, John R. Hardy, L. L. Boyer
Physics Faculty Publications
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.