First-Principles Study of Superabundant Vacancy Formation in Metal Hydrides

2005 ◽  
Vol 127 (27) ◽  
pp. 9808-9817 ◽  
Author(s):  
Changjun Zhang ◽  
Ali Alavi
Keyword(s):  
First Principles ◽  
Metal Hydrides ◽  
Vacancy Formation ◽  
First Principles Study

First-Principles Study on the Oxygen–Light-Induced Iodide Vacancy Formation in FASnI3 Perovskite

2020 ◽  
Vol 124 (26) ◽  
pp. 14147-14157 ◽  
Author(s):  
Zhengxiang Li ◽  
Jing Ji ◽  
Cunjin Zhang ◽  
Qinghua Hou ◽  
Peng Jin
Keyword(s):  
First Principles ◽  
Vacancy Formation ◽  
First Principles Study

scholarly journals Systematic First-Principles Study of Binary Metal Hydrides

2017 ◽  
Vol 19 (8) ◽  
pp. 513-523 ◽  
Author(s):  
Natacha Bourgeois ◽  
Jean-Claude Crivello ◽  
Pierre Cenedese ◽  
Jean-Marc Joubert
Keyword(s):  
First Principles ◽  
Metal Hydrides ◽  
Binary Metal ◽  
First Principles Study

First-principles study of the stability and electronic structure of metal hydrides

2002 ◽  
Vol 66 (14) ◽  
Author(s):  
H. Smithson ◽  
C. A. Marianetti ◽  
D. Morgan ◽  
A. Van der Ven ◽  
A. Predith ◽  
...  
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
Metal Hydrides ◽  
First Principles Study ◽  
Structure Of Metal ◽  
The Stability

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.

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