Oxygen vacancy formation and the induced defect states in HfO2 and Hf-silicates – A first principles hybrid functional study

2014 ◽  
Vol 54 (6-7) ◽  
pp. 1119-1124 ◽  
Author(s):  
Tsung-Ju Chen ◽  
Chin-Lung Kuo
Keyword(s):  
Oxygen Vacancy ◽  
First Principles ◽  
Vacancy Formation ◽  
Functional Study ◽  
Defect States ◽  
Hybrid Functional ◽  
Oxygen Vacancy Formation

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

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

Mechanism of hydrogen treatment in KTiOPO4 crystals at high temperature: experimental and first-principles studies

CrystEngComm ◽  
2015 ◽  
Vol 17 (20) ◽  
pp. 3793-3799 ◽  
Author(s):  
Yang Zhang ◽  
Yanhua Leng ◽  
Jian Liu ◽  
Nianjing Ji ◽  
Xiulan Duan ◽  
...  
Keyword(s):  
High Temperature ◽  
Oxygen Vacancy ◽  
First Principles ◽  
Vacancy Formation ◽  
Hydrogen Treatment ◽  
Hydrogen Annealing ◽  
Oxygen Vacancy Formation

The mechanism of coloration and oxygen vacancy formation in KTP crystals treated by hydrogen annealing was systematically investigated.

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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