Density functional theory study on the impact of heavy doping on Si intrinsic point defect properties and implications for single crystal growth from a melt

2013 ◽  
Vol 114 (15) ◽  
pp. 153510 ◽  
Author(s):  
Koji Sueoka ◽  
Eiji Kamiyama ◽  
Jan Vanhellemont
Keyword(s):  
Density Functional Theory ◽  
Crystal Growth ◽  
Single Crystal ◽  
Density Functional ◽  
Single Crystal Growth ◽  
Intrinsic Point Defect ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Heavy Doping ◽  
The Impact

Density functional theory study on the reaction of triazol-3-one with nitronium: direct nitration versus acidic group-induced nitration

RSC Advances ◽  
2015 ◽  
Vol 5 (32) ◽  
pp. 25183-25191 ◽  
Author(s):  
Kuan Wang ◽  
Jian-Gang Chen ◽  
Bozhou Wang ◽  
Fengyi Liu ◽  
Zhao-Tie Liu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Catalytic Effect ◽  
Acid Group ◽  
Induction Effect ◽  
Density Functional Theory Study ◽  
Acidic Group ◽  
Functional Theory ◽  
The Impact

Herein, an unexpected induction effect derived from the coexisted acid group (NO3− and/or HSO4−) was proposed. The impact of the induction effect and the resulted enhanced catalytic effect on the nitration of TO was systematically demonstrated.

A density functional theory study of Na(H2O)n: an example of the impact of self-interaction corrections

2014 ◽  
Vol 68 (8) ◽  
Author(s):  
Phuong Mai Dinh ◽  
Cong Zhang Gao ◽  
Peter Klüpfel ◽  
Paul-Gerhard Reinhard ◽  
Eric Suraud ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
The Impact

scholarly journals Unraveling the Impact of Graphene Addition to Thermoelectric SrTiO3 and La-Doped SrTiO3 Materials: A Density Functional Theory Study

2021 ◽  
Vol 13 (34) ◽  
pp. 41303-41314
Author(s):  
Joshua Tse ◽  
Alex Aziz ◽  
Joseph M. Flitcroft ◽  
Jonathan M. Skelton ◽  
Lisa J. Gillie ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
The Impact ◽  
La Doped
Sign in / Sign up

Export Citation Format

Share Document