scholarly journals Electronic Band Structure of Transition Metal Dichalcogenides from Ab Initio and Slater–Koster Tight-Binding Model

2016 ◽  
Vol 6 (10) ◽  
pp. 284 ◽  
Author(s):  
Jose Silva-Guillén ◽  
Pablo San-Jose ◽  
Rafael Roldán
Keyword(s):  
Transition Metal ◽  
Band Structure ◽  
Ab Initio ◽  
Electronic Band Structure ◽  
Transition Metal Dichalcogenides ◽  
Tight Binding ◽  
Tight Binding Model ◽  
Binding Model ◽  
Electronic Band ◽  
Metal Dichalcogenides

Flexoelectricity in atomic monolayers from first principles

Nanoscale ◽  
2020 ◽  
Author(s):  
Shashikant Kumar ◽  
David Codony ◽  
Irene Arias ◽  
Phanish Suryanarayana
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Ab Initio ◽  
First Principles ◽  
Density Functional ◽  
Transition Metal Dichalcogenides ◽  
Functional Theory ◽  
Group Iii ◽  
Flexoelectric Effect ◽  
Metal Dichalcogenides

We study the flexoelectric effect in fifty-four select atomic monolayers using ab initio Density Functional Theory (DFT). Specifically, considering representative materials from each of Group III monochalcogenides, transition metal dichalcogenides...

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