Various charged vacancies in the yttrium aluminum garnet were studied using the ab initio method. The local atomic structures, electronic structure, defect states, and formation energies of vacancies were calculated. The optical transition induced by an O vacancy was predicted and the stability of the charged O vacancy was considered. The results showed that the 2+ charged O vacancy was the easiest to form and was more stable than the other charged states of O vacancies. A comparison between calculated and experimental results showed that the absorption peak at 275nm could be attributed to the neutral O vacancy, both the 300 and 580nm peaks were induced by the 1+ charged O vacancy.

Ab Initio Study of a Charged Vacancy in Yttrium Aluminum Garnet (Y3Al5O12). J.Chen, T.C.Lu, Y.Xu, A.G.Xu, D.Q.Chen: Journal of Physics - Condensed Matter, 2008, 20[32], 325212 (6pp)