Research Papers in Physics and Astronomy


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Published in Phys. Rev. B VOLUME 57, NUMBER 16, 20 October 1986. Copyright © 1986 The American Physical Society. Used by permission.


We have carried out an ab initio theoretical study of the potential energy and molecular dynamics of Rb2ZnCl4. These calculations demonstrate that the incommensurate transition in this compound is caused by the relaxation of imperfect-hexagonal spirals of highly unstable ZnCl42- ions. This leads to angstrom-size displacements with essentially zero energy change. We argue that such "latent" (or imperfect) symmetry could be the general cause of incommensurate transitions in insulators.

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