Various charged vacancies in yttrium aluminium garnet were studied using ab

initio methods. The local atomic structures, electronic structure, defect states and

formation energies of vacancies were calculated. The optical transition induced by

an oxygen vacancy was predicted and the stability of the charged oxygen vacancy

was considered. The results showed that the 2+ charged oxygen vacancy was the

easiest to form and was more stable than the other charged states of oxygen

vacancies. A comparison of calculated and experimental results showed that the

absorption peak at 275nm could be attributed to the neutral oxygen vacancy. Both

the 300 and 580nm peaks were induced by the 1+ charged oxygen vacancy.

Ab Initio Study of a Charged Vacancy in Yttrium Aluminium Garnet (Y3Al5O12).

J.Chen, T.C.Lu, Y.Xu, A.G.Xu, D.Q.Chen: Journal of Physics - Condensed Matter,

2008, 20[32], 325212