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.

引用

页数：3

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