Effect of oxygen vacancies on the electronic structure and dielectric properties of SrAl2O4: A first-principles study

2021 ◽  
pp. 110297
Author(s):  
M.A. Lahmer
Keyword(s):  
Electronic Structure ◽  
Dielectric Properties ◽  
First Principles ◽  
Oxygen Vacancies ◽  
First Principles Study ◽  
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.

scholarly journals First principles study of ferroelectric hexagonal compounds RInO3 (R = Dy, Er, and Ho): electronic structure, optical and dielectric properties

RSC Advances ◽  
2020 ◽  
Vol 10 (7) ◽  
pp. 4080-4086
Author(s):  
Yifei Yu ◽  
Na Lin ◽  
Haoyuan Wang ◽  
Ran Xu ◽  
Hao Ren ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Rare Earth ◽  
Dielectric Properties ◽  
First Principles ◽  
Rare Earth Ion ◽  
Electrical And Optical Properties ◽  
First Principles Study

The 4f-shell electrons of rare-earth ion R have a certain influence on both the electrical and optical properties of RInO3.

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