Ab initio study of a charged vacancy in yttrium aluminum garnet(Y3Al5O12)

Abstract

In this paper, various charged vacancies in yttrium aluminum garnet(Y3Al5O12) are studied using the ab initio method. The local atomic structures, electronicstructure, defect states, and formation energies of vacancies are calculated.The optical transition induced by an oxygen vacancy is predicted and thestability of the charged oxygen vacancy is discussed. Our results show that the2+ charged oxygen vacancy is the easiest to form and is more stable than the othercharged states of oxygen vacancies. A comparison between calculated andexperimental results identifies that the absorption peak at 275 nm is attributed tothe neutral oxygen vacancy, both the 300 and 580 nm peaks are induced by the1+ charged oxygen vacancy.