Interplay between proton ordering and ferroelectric polarization in H-bonded KDP-type crystals

S.F. Koval, Jorge Kohanoff, R.L. Migoni, A. Bussmann-Holder

Research output: Contribution to journalArticlepeer-review

16 Citations (Scopus)

Abstract

The origin of ferroelectricity in KH2PO4 (KDP) is studied by first-principles electronic structure calculations. In the low-temperature phase, the collective off-centre ordering of the protons is accompanied by an electronic charge delocalization from the near and localization at the far oxygen within the O-H...O bonds. Electrostatic forces. then, push the K+ ions towards off-centre positions, and induce a macroscopic polarization. The analysis of the correlation between different geometrical and electronic quantities, in connection with experimental data. supports the idea that the role of tunnelling in isotopic effects is irrelevant. Instead, geometrical quantum effects appear to play a central role. (C) 2001 Elsevier Science B.V. All rights reserved.
Original languageEnglish
Pages (from-to)87-93
Number of pages7
JournalComputational Materials Science
Volume22
Issue number1-2
DOIs
Publication statusPublished - 2001

ASJC Scopus subject areas

  • Materials Science(all)

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