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

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

A Density Functional Theory Study of the Fe(001)/Fe3O4(001) Interface

2012 ◽  
Vol 194 ◽  
pp. 288-291
Author(s):  
Irina A. Shikhman ◽  
Marina G. Shelyapina ◽  
Galina S. Kupriyanova
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Tunnel Junction ◽  
Density Functional ◽  
Magnetic Tunnel Junction ◽  
Density Functional Theory Study ◽  
Promising Candidate ◽  
Functional Theory ◽  
Electronic And Magnetic Properties ◽  
The Impact

Magnetite is a very promising candidate for hard electrode in magnetic tunnel junction devices due to its electronic and magnetic properties. Addition of a buffer iron layer improves required properties. Here we report on the results of our DFT study of the impact of the additional Fe buffer layer on the electronic and magnetic properties of magnetite.

Sign in / Sign up

Export Citation Format

Share Document