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

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

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 journal › Article › peer-review

Abstract

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
Volume	91
Issue number	1
State	Published - Jul 4 2003
Externally published	Yes

ASJC Scopus subject areas

Physics and Astronomy(all)

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title = "Electron-or hole-assisted reactions of H defects in hydrogen-bonded KDP",

abstract = "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.",

author = "Liu, {C. S.} and Nicholas Kioussis and Demos, {S. G.} and Radousky, {H. B.}",

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AU - Radousky, H. B.

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AB - 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.

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