A Priori Predictions of Phase Transitions in KCaF₃ and RbCaF₃: Existence of a New Ground State

Authors

John W. Flocken, University of Nebraska at Omaha
R. A. Guenther, University of Nebraska at Omaha
John R. Hardy, University of Nebraska-Lincoln
L. L. Boyer, U.S. Naval Research Laboratory, Washington, D.C.

Document Type

Article

Publication Date

4-21-1986

Publication Title

Physical Review B

Volume

55

Issue

16

Abstract

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.

Comments

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

Recommended Citation

Flocken, John W.; Guenther, R. A.; Hardy, John R.; and Boyer, L. L., "A Priori Predictions of Phase Transitions in KCaF₃ and RbCaF₃: Existence of a New Ground State" (1986). Physics Faculty Publications. 22.
https://digitalcommons.unomaha.edu/physicsfacpub/22