First-Principles Determination of Chain-Structure Instability in KNbO${}_3$

Abstract

A complete mapping in the Brillouin zone of the structural instability associated with the ferroelectric phase transitions of KNbO${}_3$ has been obtained by first-principles calculations using an LAPW linear response approach. The wavevector dependence of the instability reveals pronounced two-dimensional character, which corresponds to chains oriented along $⟨100⟩$\ directions of displaced Nb atoms. The results are discussed in relation to models of the ferroelectric phase transitions.

13 pages, latex, 3 uuencoded postscript figures

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