Titre :	On the yet not fully elucidated ground states physical properties of the ternary chalcogenides AGAS, (A = K, Rb, Cs)
Type de document :	texte manuscrit
Auteurs :	Messaouda Behalil, Auteur ; Said Maabed, Directeur de thèse
Editeur :	Laghouat : Université Amar Telidji - Département des sciences de la matière
Année de publication :	2020
Importance :	53 p.
Format :	30 cm.
Accompagnement :	1 disque optique numérique (CD-ROM)
Note générale :	Option: Applied physics
Langues :	Anglais
Mots-clés :	Density funetional theory  GGA  CASTEP  Semiconductors  Structural properties  Electronic properties  Optical reponse  KGAS2  RDGAS2  CSGAS2
Résumé :	We present here the results of a first principle principle study on the structural, electronie and optical properties of AGAS: (A-K, Rb, Cs) compounds using the plane wave pseudo- potential method. The exchange correlation potential was treated within the generalized gradient approximation (GGA) as implemented in the CASTEP code and expressed by the PBE functional. The equilibrium lattice parameters are in good agreement with the available experimental results. The calculated band structure show that the studied compounds are direct moderate gap semiconductors. A set of frequency dependent optical parameters were calculated including the complex dielectric function, the reflective index and the absorption coefficient. The obtained results show that the herein considered compounds are active in the UV region.
note de thèses :	Mémoire de master en physique

On the yet not fully elucidated ground states physical properties of the ternary chalcogenides AGAS, (A = K, Rb, Cs) [texte manuscrit] / Messaouda Behalil, Auteur ; Said Maabed, Directeur de thèse . - Laghouat : Université Amar Telidji - Département des sciences de la matière, 2020 . - 53 p. ; 30 cm. + 1 disque optique numérique (CD-ROM).
Option: Applied physics
Langues : Anglais

Mots-clés :	Density funetional theory  GGA  CASTEP  Semiconductors  Structural properties  Electronic properties  Optical reponse  KGAS2  RDGAS2  CSGAS2
Résumé :	We present here the results of a first principle principle study on the structural, electronie and optical properties of AGAS: (A-K, Rb, Cs) compounds using the plane wave pseudo- potential method. The exchange correlation potential was treated within the generalized gradient approximation (GGA) as implemented in the CASTEP code and expressed by the PBE functional. The equilibrium lattice parameters are in good agreement with the available experimental results. The calculated band structure show that the studied compounds are direct moderate gap semiconductors. A set of frequency dependent optical parameters were calculated including the complex dielectric function, the reflective index and the absorption coefficient. The obtained results show that the herein considered compounds are active in the UV region.
note de thèses :	Mémoire de master en physique