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UNIV EUROPEENNE Etude Ab-initio des propriétés physique de chalcogénure : Thiophosphate: Les Thiophosphates MPS4 ternaire et leur propriétés physique : structural, élastique et optoélectronique

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Description

On a étudié les propriétés structurales, électroniques et optiques de l’auminiumthiphosphate (AlPS4). On a utilisé le code CASTEP basé sur la théorie fonctionnelle de la densité (DFT), le formalisme du pseudopotentiel et des ondes planes (PW-PP). L’énergie d’échange et de corrélation est évaluée dans le cadre de l’approximation du gradient généralisé (GGA-PBE). Le matériau AlPS4 cristallise dans la structure P222 et subi une transition vers la phase I-4 sous l’effet de la pression. Les propriétés électroniques calculées pour ces deux phases montrent que ce sont des semiconducteurs à gap indirect et l’analyse de population de Millikan dévoile la nature mixte (covalent-ionique) des liaisons. La réponse optique montre que le matériau possèdent des biréfringences adéquates et suffisantes l’accord de phase et sont transparent dans le visible et l’infrarouge.

Product Specifications

Format
paperback
Domain
Amazon UK
Release Date
11 May 2016
Listed Since
03 June 2016

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