Title :

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

Author(s) :

Massobrio, Carlo [Auteur]
Institut de Physique et Chimie des Matériaux de Strasbourg [IPCMS]
Martin, Évelyne [Auteur]
Physique - IEMN [PHYSIQUE - IEMN]
Institut d’Électronique, de Microélectronique et de Nanotechnologie - UMR 8520 [IEMN]
Chaker, Ziyad [Auteur]
Institut de Physique et Chimie des Matériaux de Strasbourg [IPCMS]
Boero, Mauro [Auteur]
Institut de Physique et Chimie des Matériaux de Strasbourg [IPCMS]
Bouzid, Assil [Auteur]
Ecole Polytechnique Fédérale de Lausanne [EPFL]
Institut de Physique et Chimie des Matériaux de Strasbourg [IPCMS]
Le Roux, Sébastien [Auteur]
Institut de Physique et Chimie des Matériaux de Strasbourg [IPCMS]
Ori, Guido [Auteur]
Institut de Physique et Chimie des Matériaux de Strasbourg [IPCMS]

Journal title :

Frontiers in Materials. Computational Materials Science section

Publisher :

Frontiers

Publication date :

2018-12-21

English keyword(s) :

Car-Parrinello molecular dynamics (CPMD)
atomic structure
di-chalcogenides
van der Waals
amorphous materials

HAL domain(s) :

Physique [physics]

English abstract : [en]

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 ...
Show more >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 hereafter) introduced by Grimme (2006) and, as an alternative, the approach (termed vdWW hereafter) based on the Wannier functions formalism (Silvestrelli, 2008). It appears that a strategy based on the update of the vdW interactions due to changes in the electronic structure during the dynamical evolution (i.e., the vdWW one) provides results clearly different from those obtained in the vdWG framework. By keeping in mind that the nature of the present results is preliminary and reflect a trend to be confirmed, we draw attention to the different levels of agreement with experimental data obtained with the two vdW schemes employed.Show less >

Language :

Anglais

Peer reviewed article :

Oui

Audience :

Internationale

Popular science :

Non

Collections :

• Institut d'Électronique, de Microélectronique et de Nanotechnologie (IEMN) - UMR 8520

Source :

Harvested from HAL