scholarly journals Ab initio phonon self-energies and fluctuation diagnostics of phonon anomalies: Lattice instabilities from Dirac pseudospin physics in transition metal dichalcogenides

2020 ◽  
Vol 101 (15) ◽  
Author(s):  
Jan Berges ◽  
Erik G. C. P. van Loon ◽  
Arne Schobert ◽  
Malte Rösner ◽  
Tim O. Wehling
Keyword(s):  
Transition Metal ◽  
Ab Initio ◽  
Transition Metal Dichalcogenides ◽  
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...

scholarly journals On the lubricity of transition metal dichalcogenides: an ab initio study

Nanoscale ◽  
2017 ◽  
Vol 9 (17) ◽  
pp. 5597-5607 ◽  
Author(s):  
Benjamin J. Irving ◽  
Paolo Nicolini ◽  
Tomas Polcar
Keyword(s):  
Transition Metal ◽  
Ab Initio ◽  
Transition Metal Dichalcogenides ◽  
Ab Initio Study ◽  
Metal Dichalcogenides

(Invited) Ab Initio Exciton and Phonon Dynamics in Transition Metal Dichalcogenides

2020 ◽  
Vol MA2020-01 (8) ◽  
pp. 749-749
Author(s):  
Matthieu J Verstraete ◽  
Pedro Melo ◽  
Zeila Zanolli
Keyword(s):  
Transition Metal ◽  
Ab Initio ◽  
Transition Metal Dichalcogenides ◽  
Phonon Dynamics ◽  
Metal Dichalcogenides

(Invited) Ab Initio Exciton and Phonon Dynamics in Transition Metal Dichalcogenides

2021 ◽  
Vol MA2021-01 (12) ◽  
pp. 598-598
Author(s):  
Pedro Melo ◽  
Zeila Zanolli ◽  
Matthieu Verstraete
Keyword(s):  
Transition Metal ◽  
Ab Initio ◽  
Transition Metal Dichalcogenides ◽  
Phonon Dynamics ◽  
Metal Dichalcogenides
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