Phonons, Instabilities and Origin of Polarization in KDP Crystals (original) (raw)

Ferroelectrics, 2010

Abstract

The Γ-phonons of KH2PO4 (KDP) and its deuterated analog DKDP are studied via first-principles linear response calculations. The paraelectric phase shows two instabilities. One for a z-polarized mode, which leads to the spontaneous polarization Ps of the ferroelectric phase. The other corresponds to a two-fold degenerate xy-polarized mode. Other phonons are analyzed, which couple to the ferroelectric one at large

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