Sensitivity to Dispersion Forces in First-Principles Modeling of Disordered Chalcogenides

Sensitivity to Dispersion Forces in First-Principles Modeling of Disordered Chalcogenides

The inclusion of dispersion (van der Waals, vdW) forces in first-principles modeling of disordered chalcogenides is analyzed and critically discussed in view of their impact on the atomic structure. To this purpose we considered the case of glassy GeTe4. We selected a vdW correction (termed vdWG her...

Full description

Bibliographic Details
Main Authors: Carlo Massobrio, Evelyne Martin, Ziyad Chaker, Mauro Boero, Assil Bouzid, Sébastien Le Roux, Guido Ori
Format: Article
Language:English
Published: Frontiers Media S.A. 2018-12-01
Series:Frontiers in Materials
Subjects:
Car-Parrinello molecular dynamics (CPMD)
atomic structure
di-chalcogenides
van der Waals
amorphous materials
Online Access:https://www.frontiersin.org/article/10.3389/fmats.2018.00078/full

Internet

https://www.frontiersin.org/article/10.3389/fmats.2018.00078/full

Similar Items