Ferroelectricity at a junction structure of a 180° domain wall and a (001) surface in PbTiO3: A density functional theory study

2013 ◽  
Vol 410 ◽  
pp. 22-27 ◽  
Author(s):  
Xiaoyuan Wang ◽  
Shogo Tomoda ◽  
Takahiro Shimada ◽  
Takayuki Kitamura
Keyword(s):  
Density Functional Theory ◽  
Domain Wall ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Junction Structure

Binuclear ethylenedithiolate iron carbonyls: A density functional theory study

2021 ◽  
Vol 519 ◽  
pp. 120260
Author(s):  
Luana-Flavia Radu ◽  
Amr A.A. Attia ◽  
Radu Silaghi-Dumitrescu ◽  
Alexandru Lupan ◽  
R. Bruce King
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Iron Carbonyls
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