Ab-initio Study of Charged Oxygen Defects in Gd2Zr2O7

被引：0
|
作者：
Ghosh, P. S. [1 ]
Ali, K. [1 ]
Arya, A. [1 ]
机构：
[1] Bhabha Atom Res Ctr, Mat Sci Div, Bombay 400085, Maharashtra, India
来源：
61ST DAE-SOLID STATE PHYSICS SYMPOSIUM | 2017年 / 1832卷
关键词：
oxygen vacancy; pyrochlore; first-principles; vacancy formation energy;
D O I：
10.0063/1.4980784
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
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 (DOS) 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.
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页数：3
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