Benchmarking Density Functional Theory Based Methods To Model NiOOH Material Properties: Hubbard and van der Waals Corrections vs Hybrid Functionals

2016 ◽  
Vol 12 (8) ◽  
pp. 3807-3812 ◽  
Author(s):  
Jeremie Zaffran ◽  
Maytal Caspary Toroker
Keyword(s):  
Density Functional Theory ◽  
Material Properties ◽  
Density Functional ◽  
Van Der Waals ◽  
Functional Theory ◽  
Hybrid Functionals

Tuning the Schottky barrier height in a multiferroic In2Se3/Fe3GeTe2 van der Waals heterojunction

Nanoscale ◽  
2021 ◽  
Author(s):  
Maria Javaid ◽  
Patrick David Taylor ◽  
Sherif Abdulkader Tawfik ◽  
Michelle Jeanette Sapountzis Spencer
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Schottky Barrier ◽  
Barrier Height ◽  
Density Functional ◽  
Schottky Barrier Height ◽  
Van Der Waals ◽  
Ferroelectric Material ◽  
Functional Theory ◽  
Significant Interest

The ferroelectric material In2Se3 is currently of significant interest due to its built-in polarisation characteristics that can significantly modulate its electronic properties. Here we employ density functional theory to determine...

scholarly journals Including dispersion in density functional theory for adsorption on flat oxide surfaces, in metal–organic frameworks and in acidic zeolites

2020 ◽  
Vol 22 (14) ◽  
pp. 7577-7585 ◽  
Author(s):  
Florian R. Rehak ◽  
GiovanniMaria Piccini ◽  
Maristella Alessio ◽  
Joachim Sauer
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Van Der Waals ◽  
Metal Organic Frameworks ◽  
Many Body ◽  
Functional Theory ◽  
Metal Organic ◽  
The Many ◽  
Acidic Zeolites ◽  
Better Than

Contrary to common believe, for eight adsorption cases, neither D3 or TS are an improvement compared to D2 nor van der Waals functionals or dDsC. Only the many body approaches are slightly better than D2(Ne) which uses Ne parameters for Mg2+ ions.

Optoelectronic and solar cell applications of Janus monolayers and their van der Waals heterostructures

2019 ◽  
Vol 21 (34) ◽  
pp. 18612-18621 ◽  
Author(s):  
M. Idrees ◽  
H. U. Din ◽  
R. Ali ◽  
G. Rehman ◽  
T. Hussain ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Solar Cell ◽  
Density Functional ◽  
Van Der Waals ◽  
Density Functional Theory Calculations ◽  
Hybrid Density Functional Theory ◽  
Van Der Waals Heterostructures ◽  
Functional Theory ◽  
Hybrid Density Functional

Janus monolayers and their van der Waals heterostuctures are investigated by hybrid density functional theory calculations.

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