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 Pentagonal nanowires: A first-principles study of the atomic and electronic structure

2002 ◽  
Vol 65 (23) ◽  
Author(s):  
Prasenjit Sen ◽  
O. Gülseren ◽  
T. Yildirim ◽  
Inder P. Batra ◽  
S. Ciraci
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
First Principles Study ◽  
Atomic And Electronic Structure

scholarly journals Atomic and electronic structure of solids of Ge2Br2PN, Ge2I2PN, Sn2Cl2PN, Sn2Br2PN and Sn2I2PN inorganic double helices: a first principles study

RSC Advances ◽  
2020 ◽  
Vol 10 (25) ◽  
pp. 14714-14719
Author(s):  
T. K. Bijoy ◽  
P. Murugan ◽  
Vijay Kumar
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
First Principles Study ◽  
Double Helices ◽  
Atomic And Electronic Structure

We report the results of density functional theory calculations on the atomic and electronic structure of solids formed by assembling A2B2PN (A = Ge and Sn, B = Cl, Br, and I) inorganic double helices.

Atomic and electronic structure of unreduced and reduced CeO2 surfaces: A first-principles study

2004 ◽  
Vol 120 (16) ◽  
pp. 7741-7749 ◽  
Author(s):  
Zongxian Yang ◽  
Tom K. Woo ◽  
Micael Baudin ◽  
Kersti Hermansson
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
First Principles Study ◽  
Atomic And Electronic Structure
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