First-principles Study of Perovskite Ultrathin Films: Stability and Confinement Effects

2016 ◽  
Vol 57 (6) ◽  
pp. 509-521 ◽  
Author(s):  
Marco Arrigoni ◽  
Eugene A. Kotomin ◽  
Joachim Maier
Keyword(s):  
Ultrathin Films ◽  
First Principles ◽  
Confinement Effects ◽  
First Principles Study

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.

A first-principles study of phase transitions in ultrathin films of BaTiO3

Pramana ◽  
2008 ◽  
Vol 70 (2) ◽  
pp. 263-270 ◽  
Author(s):  
J. Paul ◽  
T. Nishimatsu ◽  
Y. Kawazoe ◽  
U. V. Waghmare
Keyword(s):  
Phase Transitions ◽  
Ultrathin Films ◽  
First Principles ◽  
First Principles Study

First-principles study of charging effect on magnetism of Pd (100) ultrathin films

2012 ◽  
Vol 112 (7) ◽  
pp. 073910 ◽  
Author(s):  
Shogo Aihara ◽  
Hiroyuki Kageshima ◽  
Tomohiro Sakai ◽  
Tetsuya Sato
Keyword(s):  
Ultrathin Films ◽  
First Principles ◽  
First Principles Study ◽  
Charging Effect
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