Oxygen vacancy formation and migration in double perovskite Sr2CrMoO6: a first-principles study

RSC Advances ◽  
2016 ◽  
Vol 6 (49) ◽  
pp. 43034-43040 ◽  
Author(s):  
Shuai Zhao ◽  
Liguo Gao ◽  
Chunfeng Lan ◽  
Shyam S. Pandey ◽  
Shuzi Hayase ◽  
...  
Keyword(s):  
Oxygen Vacancy ◽  
First Principles ◽  
Double Perovskite ◽  
Vacancy Formation ◽  
First Principles Study ◽  
Oxygen Vacancy Formation ◽  
And Migration ◽  
Theoretical Insight ◽  
Insight Into

These calculations provided theoretical insight into the effect of the B-site Cr and Mo on the oxygen vacancy formation and migration in the double perovskite Sr2CrMoO6 using the DFT+U method.

First principles calculations of oxygen vacancy formation and migration in mixed conducting Ba0.5Sr0.5Co1−yFeyO3−δ perovskites

2011 ◽  
Vol 188 (1) ◽  
pp. 1-5 ◽  
Author(s):  
E.A. Kotomin ◽  
Yu. A. Mastrikov ◽  
M.M. Kuklja ◽  
R. Merkle ◽  
A. Roytburd ◽  
...  
Keyword(s):  
Oxygen Vacancy ◽  
First Principles ◽  
Vacancy Formation ◽  
First Principles Calculations ◽  
Oxygen Vacancy Formation ◽  
And Migration

First Principles Calculations of Oxygen Vacancy Formation and Migration in Ba1−xSrxCo1−yFeyO3−δPerovskites

2011 ◽  
Vol 159 (2) ◽  
pp. B219-B226 ◽  
Author(s):  
Rotraut Merkle ◽  
Yuri A. Mastrikov ◽  
Eugene A. Kotomin ◽  
Maija M. Kuklja ◽  
Joachim Maier
Keyword(s):  
Oxygen Vacancy ◽  
First Principles ◽  
Vacancy Formation ◽  
First Principles Calculations ◽  
Oxygen Vacancy Formation ◽  
And Migration

First principles analysis of oxygen vacancy formation and migration in Sr2BMoO6 (B = Mg, Co, Ni)

RSC Advances ◽  
2016 ◽  
Vol 6 (38) ◽  
pp. 31968-31975 ◽  
Author(s):  
Shuai Zhao ◽  
Liguo Gao ◽  
Chunfeng Lan ◽  
Shyam S. Pandey ◽  
Shuzi Hayase ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Oxygen Vacancy ◽  
First Principles ◽  
Density Functional ◽  
Dft Method ◽  
Double Perovskites ◽  
Functional Theory ◽  
Oxygen Vacancy Formation ◽  
The Density Functional Theory ◽  
And Migration

In this work, we present a detailed first-principles investigation on the stoichiometric and oxygen-deficient structures of double perovskites, Sr2BMoO6 (B = Mg, Co and Ni), using the density functional theory (DFT) method.

scholarly journals Oxygen vacancy formation in the SrTiO3 Σ5 [001] twist grain boundary from first-principles

2018 ◽  
Vol 101 (7) ◽  
pp. 3118-3129 ◽  
Author(s):  
Maziar Behtash ◽  
Yaqin Wang ◽  
Jian Luo ◽  
Kesong Yang
Keyword(s):  
Oxygen Vacancy ◽  
Grain Boundary ◽  
First Principles ◽  
Vacancy Formation ◽  
Oxygen Vacancy Formation
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