First-Principles Determination of Chain-Structure Instability in KNbO3
Abstract
A complete mapping in the Brillouin zone of the structural instability associated with the ferroelectric phase transitions of KNbO3 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.
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