Electron-or hole-assisted reactions of H defects in hydrogen-bonded KDP

C. S. Liu, Nicholas Kioussis, S. G. Demos, H. B. Radousky

Research output: Contribution to journalArticlepeer-review

121 Scopus citations


An ab initio study of two types of hydrogen point defects in KH2PO4 (KDP) is presented. The calculations elucidate the underlying atomic mechanism of the effect of charge state on the relevant atomic configurations, stability, and defect reactions suggested by experiment. It is found that the atomic structure of the H interstitial and the H vacancy and the defect states induced in the band gap strongly depend on their charge states.

Original languageEnglish (US)
JournalPhysical Review Letters
Issue number1
StatePublished - Jul 4 2003
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy(all)


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