First-Principles Calculations of Oxygen Vacancy Formation and Metallic Behavior at a β-MnO2 Grain Boundary

2015 ◽  
Vol 7 (3) ◽  
pp. 1726-1734 ◽  
Author(s):  
James A. Dawson ◽  
Hungru Chen ◽  
Isao Tanaka
Keyword(s):  
Oxygen Vacancy ◽  
Grain Boundary ◽  
First Principles ◽  
Vacancy Formation ◽  
First Principles Calculations ◽  
Metallic Behavior ◽  
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

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

DFT insights into oxygen vacancy formation and CH4 activation over CeO2 surfaces modified by transition metals (Fe, Co and Ni)

2018 ◽  
Vol 20 (17) ◽  
pp. 11912-11929 ◽  
Author(s):  
Dong Tian ◽  
Kongzhai Li ◽  
Yonggang Wei ◽  
Xing Zhu ◽  
Chunhua Zeng ◽  
...  
Keyword(s):  
Transition Metal ◽  
Transition Metals ◽  
Oxygen Vacancy ◽  
First Principles ◽  
Vacancy Formation ◽  
First Principles Calculations ◽  
Oxygen Vacancy Formation ◽  
Ni Modification

The effects of transition metal (Fe, Co and Ni) modification (adsorption, insertion and substitution) of CeO2 surfaces on oxygen vacancy formation and CH4 activation are studied on the basis of first principles calculations.

Formation of oxygen vacancies in Li2FeSiO4: first-principles calculations

2021 ◽  
Vol 23 (36) ◽  
pp. 20444-20452
Author(s):  
Lihong Zhang ◽  
Shunqing Wu ◽  
Jianwei Shuai ◽  
Zhufeng Hou ◽  
Zizhong Zhu
Keyword(s):  
Oxygen Vacancy ◽  
First Principles ◽  
Formation Energy ◽  
Oxygen Vacancies ◽  
Vacancy Formation Energy ◽  
Vacancy Formation ◽  
First Principles Calculations ◽  
Temperature And Pressure

The oxygen vacancy (left panel) and the vacancy formation energy as a function of temperature and pressure (right panel).

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.

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.

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