Ab-initio study on interaction of hydrogen isotopes with charged defects in lithium oxide

Abstract The interaction of hydrogen isotopes with defects in Li 2 O was studied by ab-initio quantum chemical calculations. Three kinds of F-centers and the lithium vacancy were considered. The relaxation of ions around the vacancy and the stable position of a proton were calculated when the vacancy was produced in the Li 2 O crystal. From the obtained energies and the electronic charge density maps for each configuration, the effects of the vacancies on the proton were discussed.