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

• Published in: Journal of physics. Condensed matter Vol. 20; no. 32; pp. 325212 - 325212 (6)
• Main Authors: Chen, J, Lu, T C, Xu, Y, Xu, A G, Chen, D Q
• Format: Journal Article
• Language: English
• Published: Bristol IOP Publishing 13.08.2008; Institute of Physics
• Subjects: Condensed matter: electronic structure, electrical, magnetic, and optical properties; Electron density of states and band structure of crystalline solids; Electron states; Exact sciences and technology; Impurity and defect levels; Other inorganic compounds; Other nonmetals; Physics; Defect states; Aluminium oxide; Vacancies; Pseudopotential; Optical transition; Local structure; Electronic structure; Density functional method; Yttrium oxide; Ab initio calculations; Defect structure; Atomic structure; Defect formation; YAG
• ISSN: 0953-8984; 1361-648X
• DOI: 10.1088/0953-8984/20/32/325212

In this paper, various charged vacancies in yttrium aluminum garnet (Y3Al5O12) are studied using the ab initio method. The local atomic structures, electronic structure, defect states, and formation energies of vacancies are calculated. The optical transition induced by an oxygen vacancy is predicted and the stability of the charged oxygen vacancy is discussed. Our results show that the 2+ charged oxygen vacancy is the easiest to form and is more stable than the other charged states of oxygen vacancies. A comparison between calculated and experimental results identifies that the absorption peak at 275 nm is attributed to the neutral oxygen vacancy, both the 300 and 580 nm peaks are induced by the 1+ charged oxygen vacancy.