BARC/PUB/2016/0728

 
 

Ab-initio study of oxygen defects in pure ThO2

 
     
 
Author(s)

Ghosh, P. S.; Gupta, S. K.; Ali, K.; Arya, A.; Dey, G. K.
(MSD;RCD)

Source

AIP Conference Proceedings, 2016. Vol. 1731: pp. 140031.1-140031.3

ABSTRACT

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 thoria leads to symmetric distortion around the vacancy site. Electronic Density of states (DOS) analysis shows presence of defects states mainly contributed by Th d and f states near the conduction band minima for the double positively charged oxygen vacancy which is having lowest energy of formation.

 
 
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