Titre :

Ab-Initio Investigation of Nowotny Chimney Ladder Silicide Os2Si3 Using the Modified BJ Potential

Auteur(s) :

Cherifi, Amina [Auteur]
Mesri, Dalila [Auteur]
Amar, Amina [Auteur]
Laksari, Souraya [Auteur]
Sayede, Adlane [Auteur]
Unité de Catalyse et Chimie du Solide - UMR 8181 [UCCS]
Benhelal, Omar [Auteur]
Chahed, Abbes [Auteur]

Titre de la revue :

Zeitschrift für Physikalische Chemie

Numéro :

230

Date de publication :

2016-03-16

Discipline(s) HAL :

Chimie/Chimie inorganique

Résumé en anglais : [en]

We report first principle study of Nowotny Chimney Ladder silicide Os2Si3, calculated using the full-potential augmented plane-wave method based on the density functional theory. Thus, total energies and energy gap values ...
Lire la suite >We report first principle study of Nowotny Chimney Ladder silicide Os2Si3, calculated using the full-potential augmented plane-wave method based on the density functional theory. Thus, total energies and energy gap values were determined within the local density and conjugate gradient approximations, using also their correction called: the modified Becke-Johnson potential, in order to treat the exchange-correlation potential energy. Our results show that this compound exhibits semiconducting character with a direct gap at the Γ point of the Brillouin zone, which is confirmed by other experimental and theoretical works. Results on band structures, density of states, and charge-density distributions are presented. In addition, we performed calculations of optical properties by determining the complex dielectric function from which are derived the other parameters.Lire moins >

Langue :

Anglais

Audience :

Internationale

Vulgarisation :

Non

Établissement(s) :

ENSCL
CNRS
Centrale Lille
Univ. Artois
Université de Lille

Collections :

• Unité de Catalyse et Chimie du Solide (UCCS) - UMR 8181

Équipe(s) de recherche :

Couches minces & nanomatériaux (CMNM)

Date de dépôt :

2019-09-25T14:05:21Z