Journal
FERROELECTRICS
Volume 401, Issue -, Pages 200-206Publisher
TAYLOR & FRANCIS LTD
DOI: 10.1080/00150191003676918
Keywords
Phonons; ferroelectricity; KDP
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The -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 amplitudes and are relevant for the ferroelectric transition. We show that Ps is mainly of electronic nature, since it arises mostly from an off-diagonal component of the Born effective charge tensor of H, with minor contribution from P atoms displacements.
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