First-principles studies of the effect of oxygen vacancies on the electronic structure and linear optical response of multiferroic BiFeO3

2009 ◽  
Vol 95 (23) ◽  
pp. 231906 ◽  
Author(s):  
Sheng Ju ◽  
Tian-Yi Cai
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
Oxygen Vacancies ◽  
Optical Response ◽  
Multiferroic Bifeo3 ◽  
Linear Optical ◽  
Effect Of Oxygen

First-principles exploration of oxygen vacancy impact on electronic and optical properties of ABO3−δ (A = La, Sr; B = Cr, Mn) perovskites

2020 ◽  
Vol 22 (46) ◽  
pp. 27163-27172
Author(s):  
Jongwoo Park ◽  
Yu-Ning Wu ◽  
Wissam A. Saidi ◽  
Benjamin Chorpening ◽  
Yuhua Duan
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Oxygen Vacancy ◽  
First Principles ◽  
Oxygen Vacancies ◽  
Gas Sensing ◽  
Optical Responses ◽  
Sensing Applications ◽  
Optical Gas Sensing ◽  
The Impact

We explore via first-principles the impact of oxygen vacancies on the electronic structure and optical responses of ABO3−δ (A = La, Sr; B = Cr, Mn) perovskites, which provides a reference for optical gas sensing applications.

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

First principles study of confinement effects for oxygen vacancies in BaZrO3 (001) ultra-thin films

2016 ◽  
Vol 18 (15) ◽  
pp. 9902-9908 ◽  
Author(s):  
Marco Arrigoni ◽  
Tor S. Bjørheim ◽  
Eugene Kotomin ◽  
Joachim Maier
Keyword(s):  
Thin Films ◽  
Electronic Structure ◽  
First Principles ◽  
Oxygen Vacancies ◽  
Confinement Effects ◽  
First Principles Study ◽  
Atomic And Electronic Structure ◽  
Phonon Properties

In this contribution, we study possible confinement effects on the atomic and electronic structure, and phonon properties of neutral and fully charged oxygen vacancies in BaZrO3 (001) ultra-thin films.

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