Ab-initio study of charged oxygen defects in Gd2Zr2O7

First principles calculations using projector augmented wave potentials and generalized gradient approximations predicts the structural relaxations due to neutral and positively charged oxygen defects (+1 and +2) in bulk Gd2Zr2O7 leads to asymmetric distortion around the vacancy site. Electronic Density of states (D0S) analysis shows presence of defects states mainly contributed by Gd d and f states near the conduction band minimum for the double positively charged oxygen vacancy which is having lowest energy of formation.