Ab Initio DFT+U Analysis of Oxygen Vacancy Formation and Migration in La1-xSrxFeO3-δ(x= 0, 0.25, 0.50)

2013 ◽  
Vol 25 (15) ◽  
pp. 3011-3019 ◽  
Author(s):  
Andrew M. Ritzmann ◽  
Ana B. Muñoz-García ◽  
Michele Pavone ◽  
John A. Keith ◽  
Emily A. Carter
Keyword(s):  
Oxygen Vacancy ◽  
Ab Initio ◽  
Vacancy Formation ◽  
Oxygen Vacancy Formation ◽  
And Migration ◽  
Ab Initio Dft

Oxygen vacancy formation and migration in ceria

2006 ◽  
Vol 177 (35-36) ◽  
pp. 3069-3074 ◽  
Author(s):  
M NOLAN ◽  
J FEARON ◽  
G WATSON
Keyword(s):  
Oxygen Vacancy ◽  
Vacancy Formation ◽  
Oxygen Vacancy Formation ◽  
And Migration

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 Study of Defect Migration in RE-doped Ceria (RE = Pr, Gd)

2011 ◽  
Vol 1311 ◽  
Author(s):  
Pratik Dholabhai ◽  
James Adams ◽  
Peter Crozier ◽  
Renu Sharma
Keyword(s):  
Oxygen Vacancy ◽  
Density Functional ◽  
Vacancy Formation ◽  
Doped Ceria ◽  
Defect Migration ◽  
Vacancy Migration ◽  
Oxygen Ion ◽  
Oxygen Vacancy Formation ◽  
And Migration ◽  
Migration Pathways

ABSTRACTOxygen vacancy formation and migration in ceria is central to its performance as an ionic conductor. Ceria doped with suitable aliovalent dopants has enhanced oxygen ion conductivity – higher than that of yttria stabilized zirconia (YSZ), the most widely used electrolyte material in solid oxide fuel cells (SOFC). To gain insight into atomic defect migration in this class of promising electrolyte materials, we have performed total energy calculations within the framework of density functional theory (DFT+U) to study oxygen vacancy migration in ceria, Pr-doped ceria (PDC) and Gd-doped ceria (GDC). We report activation energies for various oxygen vacancy migration pathways in PDC and GDC. Results pertaining to the preferred oxygen vacancy formation sites and migration pathways in these materials will be discussed in detail. Overall, the presence of Pr and Gd ions significantly affects oxygen vacancy formation and migration, in a complex manner requiring the investigation of many different migration events. We propose a relationship that explains the role of additional dopants in lowering the activation energy for vacancy migration in PDC and GDC.

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
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