Band structure of functional oxides by screened exchange and the weighted density approximation

2006 ◽  
Vol 243 (9) ◽  
pp. 2054-2070 ◽  
Author(s):  
J. Robertson ◽  
K. Xiong ◽  
S. J. Clark
Keyword(s):  
Band Structure ◽  
Density Approximation ◽  
Functional Oxides ◽  
Weighted Density ◽  
Screened Exchange ◽  
Weighted Density Approximation

Defect Energy Levels in HfO2, ZrO2, La2O3 and SrTiO3

2004 ◽  
Vol 811 ◽  
Author(s):  
K Xiong ◽  
P W Peacock ◽  
J Robertson
Keyword(s):  
Band Gap ◽  
Oxygen Vacancies ◽  
Energy Levels ◽  
Density Approximation ◽  
Weighted Density ◽  
Defect Energy ◽  
High K ◽  
Screened Exchange ◽  
Weighted Density Approximation

AbstractDefect energy levels of oxygen vacancies in various high K oxides HfO2, ZrO2, La2O3 and SrTiO3 have been calculated using methods which give the correct band gap, such as the screened exchange and weighted density approximation.

Hybrid weighted-density approximation for nonuniform fluid mixtures

1999 ◽  
Vol 60 (3) ◽  
pp. 3413-3416 ◽  
Author(s):  
Soon-Chul Kim ◽  
Chang Hee Lee ◽  
Baek Seok Seong
Keyword(s):  
Density Approximation ◽  
Weighted Density ◽  
Fluid Mixtures ◽  
Nonuniform Fluid ◽  
Weighted Density Approximation
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