The electronic structures and absorption spectra of the perfect MgAl(2)O(4) spinel and the MgAl(2)O(4) containing various vacancies have been studied by using OFT code in VASP package The optical transition models Induced by oxygen vacancy are predicted Our results show that the absorption peak at 5 3 eV is due to the neutral oxygen vacancy V(O)(0) Both 3 2 and 4 75 eV peaks are attributed to the 1+ charged oxygen vacancy V(0)(1+) And more our absorption spectra also indicate that the experiment observed red shift in UV transparent spectra of nano-ceramic MgAl(2)O(4) is Induced by the various color centers of oxygen vacancies (C) 2010 Elsevier Ltd All rights reserved
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