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

The interaction of hydrogen isotopes with defects in Li2O 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 Li2O crystal. From the obtained energies and the electronic charge density maps for each configuration, the effects of the vacancies on the proton were discussed.