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 language||English (US)|
|Journal||Physical Review Letters|
|State||Published - Jul 4 2003|
ASJC Scopus subject areas
- Physics and Astronomy(all)