The electronic structures and absorption spectra for YAlO3 crystal with and without interstitial atoms (Oi) were studied using the CASTEP code with lattice structure optimized. The calculated absorption spectra of YAlO3 containing Oi (YAlO3:Oi) exhibited new absorption bands in the region from 190 to 250nm compared with that of perfect YAlO3 crystal. The absorption bands of YAlO3 crystal showed anisotropy and its optical symmetry concided with the lattice structure geometry of the YAlO3 crystal. By analyzing the calculated results it could be concluded that the Oi in YAlO3 caused significant lattice distortion around it and was responsible for the new appeared absorption bands from 190 to 250nm.

Theoretical Study on the Electronic Structures and Optical Properties of YAlO3 Crystal with Interstitial Oxygen Atom. J.Chen, G.Zhao, Y.Sun, T.Liu: Solid State Communications, 2010, 150[17-18], 897-900