Titre :	DFT invistigation de nouvelles familles de clathrates de silicium multifonctionnels : Applications optoélectroniques et thermoélectriques
Type de document :	texte manuscrit
Auteurs :	Mohamed Ben Saidane, Auteur ; Ali Haouhat, Auteur ; Hamza Gueffaf, Directeur de thèse
Editeur :	Laghouat : Université Amar Telidji - Département d'électronique
Année de publication :	2022
Importance :	53p.
Note générale :	OPTION : Instrumentation
Langues :	Français
Résumé :	This manuscript presents a modeling study that focuses on the development of ab-initio calculations of the electronic, structural, mechanical and optical properties of clathrates, which are promising in a variety of fields such as catalysis. The calculation was conducted within the general framework of the functional theory of density (DFT), the formalism of pseudo potential and plane waves (PW-PP). The exchange and correlation energy is evaluated as part of the generalized gradient approximation (GGA-PBE). Our results are documented and compared with theoretical and experimental data and they are in very good agreement with that of the experimental.
note de thèses :	memoire de master

DFT invistigation de nouvelles familles de clathrates de silicium multifonctionnels : Applications optoélectroniques et thermoélectriques [texte manuscrit] / Mohamed Ben Saidane, Auteur ; Ali Haouhat, Auteur ; Hamza Gueffaf, Directeur de thèse . - Laghouat : Université Amar Telidji - Département d'électronique, 2022 . - 53p.
OPTION : Instrumentation
Langues : Français

Résumé :

This manuscript presents a modeling study that focuses on the development of ab-initio calculations of the electronic, structural, mechanical and optical properties of clathrates, which are promising in a variety of fields such as catalysis. The calculation was conducted within the general framework of the functional theory of density (DFT), the formalism of pseudo potential and plane waves (PW-PP). The exchange and correlation energy is evaluated as part of the generalized gradient approximation (GGA-PBE). Our results are documented and compared with theoretical and experimental data and they are in very good agreement with that of the experimental.

note de thèses :

memoire de master