Spatial distribution of neutral oxygen vacancies on ZnO nanowire surfaces: An investigation combining confocal microscopy and first principles calculations

2013 ◽  
Vol 114 (3) ◽  
pp. 034901 ◽  
Author(s):  
Kin Mun Wong ◽  
S. M. Alay-e-Abbas ◽  
Yaoguo Fang ◽  
A. Shaukat ◽  
Yong Lei
Keyword(s):  
Spatial Distribution ◽  
Confocal Microscopy ◽  
First Principles ◽  
Oxygen Vacancies ◽  
First Principles Calculations ◽  
Zno Nanowire

scholarly journals First principles calculations of optical properties for oxygen vacancies in binary metal oxides

2019 ◽  
Vol 150 (4) ◽  
pp. 044702 ◽  
Author(s):  
Jack Strand ◽  
Sergey K. Chulkov ◽  
Matthew B. Watkins ◽  
Alexander L. Shluger
Keyword(s):  
Optical Properties ◽  
Metal Oxides ◽  
First Principles ◽  
Oxygen Vacancies ◽  
First Principles Calculations ◽  
Binary Metal ◽  
Binary Metal Oxides

Local condensation around oxygen vacancies in t-LaNbO4 from first principles calculations

2009 ◽  
Vol 11 (27) ◽  
pp. 5550 ◽  
Author(s):  
Akihide Kuwabara ◽  
Reidar Haugsrud ◽  
Svein Stølen ◽  
Truls Norby
Keyword(s):  
First Principles ◽  
Oxygen Vacancies ◽  
First Principles Calculations

Effect of oxygen vacancies on the electronic and optical properties of tungsten oxide from first principles calculations

2016 ◽  
Vol 120 (23) ◽  
pp. 233105 ◽  
Author(s):  
Faisal Mehmood ◽  
Ruth Pachter ◽  
Neil R. Murphy ◽  
Walter E. Johnson ◽  
Chintalapalle V. Ramana
Keyword(s):  
Optical Properties ◽  
Tungsten Oxide ◽  
First Principles ◽  
Oxygen Vacancies ◽  
First Principles Calculations ◽  
Electronic And Optical Properties ◽  
Effect Of Oxygen

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).

Adsorption and splitting of H2S on 2D-ZnO1−xNy: first-principles analysis

2014 ◽  
Vol 16 (22) ◽  
pp. 10719-10726 ◽  
Author(s):  
Summayya Kouser ◽  
Umesh V. Waghmare ◽  
Nacir Tit
Keyword(s):  
First Principles ◽  
Oxygen Vacancies ◽  
First Principles Calculations ◽  
Novel Applications ◽  
Green Fuel

Based on first-principles calculations, we report novel applications of an inorganic analogue of graphene (2D-ZnO) in the detection and capture of toxic H2S gas, its dissociation and conversion to a green fuel, hydrogen, highlighting the role of N-substitution and oxygen vacancies.

scholarly journals Oxygen vacancies in N doped anatase TiO2: Experiment and first-principles calculations

2009 ◽  
Vol 95 (26) ◽  
pp. 262111 ◽  
Author(s):  
Abdul K. Rumaiz ◽  
J. C. Woicik ◽  
E. Cockayne ◽  
H. Y. Lin ◽  
G. Hassnain Jaffari ◽  
...  
Keyword(s):  
First Principles ◽  
Oxygen Vacancies ◽  
Anatase Tio2 ◽  
First Principles Calculations

Effect of oxygen vacancies on electrical conductivity of La0.5Sr0.5FeO3−δ from first-principles calculations

2020 ◽  
Vol 8 (9) ◽  
pp. 4784-4789 ◽  
Author(s):  
Yonghun Shin ◽  
Kyung-Yeon Doh ◽  
Seong Hun Kim ◽  
June Ho Lee ◽  
Hohan Bae ◽  
...  
Keyword(s):  
Electrical Conductivity ◽  
First Principles ◽  
Oxygen Vacancies ◽  
First Principles Calculations ◽  
Excess Electrons ◽  
Effect Of Oxygen

Metal to semiconductor transition by hole compensation of excess electrons from VO and localized VO state in La0.5Sr0.5FeO3−δ under low PO2.

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