An ab initio study was made of the stability and reaction of neutral and charged H-interstitials, Hi, and H vacancies, Hv. It was found that, whereas there was no interaction between neutral Hi and the host, the addition of an electron led to the ejection of a H host atom and the subsequent formation of an interstitial H2 molecule and Hv. The addition of a hole resulted in the formation of an hydroxyl bond. Thus, Hi in both charge states severed the H-bonded network. In the case of Hv, the addition of a hole led to the formation of a peroxyl bridge. The neutral Hi and the positively charged Hv introduced states into the gap.

Electron- or Hole-Assisted Reactions of H Defects in Hydrogen-Bonded KDP. C.S.Liu, N.Kioussis, S.G.Demos, H.B.Radousky: Physical Review Letters, 2003, 91[1], 015505 (3pp)