Properties of Metal Oxides: Insights from First Principles Calculations

2021 ◽  
pp. 85-97
Author(s):  
Assa Aravindh Sasikala Devi ◽  
D. Murali
Keyword(s):  
Metal Oxides ◽  
First Principles ◽  
First Principles Calculations

Tuning metal oxide defect chemistry by thermochemical quenching

2020 ◽  
Vol 22 (11) ◽  
pp. 6308-6317
Author(s):  
Shehab Shousha ◽  
Sarah Khalil ◽  
Mostafa Youssef
Keyword(s):  
Low Temperature ◽  
Metal Oxide ◽  
Metal Oxides ◽  
First Principles ◽  
Growth Conditions ◽  
Defect Chemistry ◽  
First Principles Calculations

Based on first-principles calculations, we show how to tune the low temperature defect chemistry of metal oxides by varying growth conditions.

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

scholarly journals Defect Dependence of Positron Lifetimes in Oxide Superconductors

1990 ◽  
Vol 209 ◽  
Author(s):  
P.A. Sterne ◽  
J.C. O'Brien ◽  
R.H. Howell ◽  
J.H. Kaisert
Keyword(s):  
Oxygen Vacancy ◽  
Metal Oxides ◽  
Temperature Dependence ◽  
First Principles ◽  
Oxide Superconductors ◽  
Lifetime Data ◽  
First Principles Calculations ◽  
Vacancy Defects ◽  
Metal Vacancy ◽  
Positron Lifetimes

ABSTRACTFirst principles calculations of the positron lifetimes are used to interpret experimental lifetime data for Ba1-xKxBiO3. The observed lifetimes are found to be very sensitive to the presence of defects in the sample. The temperature dependence of the lifetime and the change in lifetime with sample aging are both attributed to defects. The qualitative differences between metal vacancy defects and oxygen vacancy defects in metal oxides are also discussed.

scholarly journals Electrical conductivity in oxygen-deficient phases of transition metal oxides from first-principles calculations.

2013 ◽  
Author(s):  
Robert Bondi ◽  
Michael Desjarlais ◽  
Aidan Thompson ◽  
Geoffrey Brennecka ◽  
Matthew Marinella
Keyword(s):  
Electrical Conductivity ◽  
Transition Metal ◽  
Metal Oxides ◽  
Transition Metal Oxides ◽  
First Principles ◽  
First Principles Calculations

First-Principles Calculations on Resistance and Electronic Properties of H2 Adsorption on CoO-SnO2 Heterojunction Surface

2021 ◽  
Author(s):  
Xia Yun He ◽  
Jing Li ◽  
Lin Tao ◽  
Shuai Nie ◽  
Timing Fang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Synergistic Effect ◽  
Metal Oxides ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Pure Metal ◽  
First Principles Calculations ◽  
Functional Theory ◽  
H2 Adsorption

Compared with pure metal oxides, heterojunction greatly changes the response to gas by the synergistic effect of interface. In this work, density functional theory was used to reveal the adsorption...

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