Electronic Structure of Multicomponent Organic Molecular Materials: Evaluation of Range-Separated Hybrid Functionals

2020 ◽  
Vol 16 (6) ◽  
pp. 3712-3719 ◽  
Author(s):  
Eunkyung Cho ◽  
Veaceslav Coropceanu ◽  
Jean-Luc Brédas
Keyword(s):  
Electronic Structure ◽  
Molecular Materials ◽  
Hybrid Functionals

Electronic structure of BxGa1−xAs alloys using hybrid functionals

2019 ◽  
Vol 126 (9) ◽  
pp. 095703 ◽  
Author(s):  
Istvan Gulyas ◽  
Robert Kudrawiec ◽  
Mark A. Wistey
Keyword(s):  
Electronic Structure ◽  
Hybrid Functionals

Electronic structure and magnetic coupling inFeSbO4: A DFT study using hybrid functionals andGGA+Umethods

2006 ◽  
Vol 73 (3) ◽  
Author(s):  
Ricardo Grau-Crespo ◽  
Furio Corà ◽  
Alexey A. Sokol ◽  
Nora H. de Leeuw ◽  
C. Richard A. Catlow
Keyword(s):  
Electronic Structure ◽  
Magnetic Coupling ◽  
Dft Study ◽  
Hybrid Functionals

Hybrid functionals and electronic structure of high-pressure phase of CdO

2010 ◽  
Vol 248 (5) ◽  
pp. 1248-1252 ◽  
Author(s):  
K. B. Joshi ◽  
U. Paliwal ◽  
B. K. Sharma
Keyword(s):  
High Pressure ◽  
Electronic Structure ◽  
High Pressure Phase ◽  
Hybrid Functionals ◽  
Pressure Phase

Doping of the hydrogen-passivated Si(100) electronic structure through carborane adsorption studied using density functional theory

2021 ◽  
Author(s):  
Martin Hladik ◽  
Antonín Fejfar ◽  
Hector Vazquez
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Chemical Properties ◽  
Molecular Materials ◽  
Functional Theory ◽  
Dope Silicon ◽  
Promising Avenue

Adsorption of molecular materials with tailored chemical properties represents a new and promising avenue to non-destructively dope silicon. Dithiocarboranes possess large permanent dipoles and readily form stable monolayers on a...

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