Examination of Oxygen Vacancy Formation in Mn-Doped CeO2(111) Using DFT+U and the Hybrid Functional HSE06

Langmuir ◽  
2013 ◽  
Vol 29 (32) ◽  
pp. 10120-10131 ◽  
Author(s):  
Matthew D. Krcha ◽  
Michael J. Janik
Keyword(s):  
Oxygen Vacancy ◽  
Vacancy Formation ◽  
Hybrid Functional ◽  
Oxygen Vacancy Formation ◽  
Doped Ceo2 ◽  
Mn Doped

A Model to Understand the Oxygen Vacancy Formation in Zr-Doped CeO2: Electrostatic Interaction and Structural Relaxation

2009 ◽  
Vol 113 (23) ◽  
pp. 10229-10232 ◽  
Author(s):  
Hai-Feng Wang ◽  
Xue-Qing Gong ◽  
Yang-Long Guo ◽  
Yun Guo ◽  
Guan Zhong Lu ◽  
...  
Keyword(s):  
Oxygen Vacancy ◽  
Electrostatic Interaction ◽  
Structural Relaxation ◽  
Vacancy Formation ◽  
Oxygen Vacancy Formation ◽  
Doped Ceo2

scholarly journals A DFT+U study on the contribution of 4f electrons to oxygen vacancy formation and migration in Ln-doped CeO2

2016 ◽  
Vol 18 (18) ◽  
pp. 12938-12946 ◽  
Author(s):  
M. Alaydrus ◽  
M. Sakaue ◽  
H. Kasai
Keyword(s):  
Oxygen Vacancy ◽  
Vacancy Formation ◽  
Oxygen Vacancy Formation ◽  
Doped Ceo2 ◽  
And Migration ◽  
Covalent Interactions

The variable occupancy of empty 4f orbitals is important typically for early Ln elements to produce the covalent interactions that essentially affect the formation and migration of oxygen vacancy.

scholarly journals Oxygen vacancy formation energies in PbTiO3/SrTiO3 superlattice

2018 ◽  
Vol 2 (6) ◽  
Author(s):  
Lipeng Zhang ◽  
Isaac Bredeson ◽  
Axiel Y. Birenbaum ◽  
P. R. C. Kent ◽  
Valentino R. Cooper ◽  
...  
Keyword(s):  
Oxygen Vacancy ◽  
Vacancy Formation ◽  
Oxygen Vacancy Formation ◽  
Formation Energies

Correlation between crystallinity and oxygen vacancy formation in In–Ga–Zn oxide

2016 ◽  
Vol 55 (2) ◽  
pp. 021203 ◽  
Author(s):  
Tomoki Hiramatsu ◽  
Motoki Nakashima ◽  
Erumu Kikuchi ◽  
Noritaka Ishihara ◽  
Masashi Tsubuku ◽  
...  
Keyword(s):  
Oxygen Vacancy ◽  
Vacancy Formation ◽  
Oxygen Vacancy Formation

Factors Governing Oxygen Vacancy Formation in Oxide Perovskites

2021 ◽  
Author(s):  
Robert B. Wexler ◽  
Gopalakrishnan Sai Gautam ◽  
Ellen B. Stechel ◽  
Emily A. Carter
Keyword(s):  
Oxygen Vacancy ◽  
Vacancy Formation ◽  
Oxygen Vacancy Formation
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