Theoretical study on the CaH6 system / El Haouas Bagua

Public ISBD Titre : Theoretical study on the CaH6 system Type de document : texte manuscrit Auteurs : El Haouas Bagua, Auteur ; Salah Khenchoul, Directeur de thèse Editeur : Laghouat : Université Amar Telidji - Département des sciences de la matière Année de publication : 2018 Importance : 44 p. Format : 30 cm. Accompagnement : 1 disque optique numérique (CD-ROM) Note générale : Option : Applied physics Langues : Anglais Mots-clés : physicals properties  superconductor  clathrate calcium hydride  DFT  ABINIT  GGA  PBE  DFPT Résumé : The objective of this work is an ab initio calculation of the physicals properties: structural, electronic and Vibrational of CaH6, which is one of the new superconductors called clathrate calcium hydride at high pressures. The calculation was conducted in the framework of the functional theory of density (DFT), and it have been performed with the ABINIT open source software, using the potential exchange-correlation GGA parameterized by Perdew, Burke and Enzerhof (PBE). By applying the density-functional perturbation theory (DFPT), one can also study the response of a solid to disturbances like electric fields or the displacement atoms. The results obtained were commented and compared with the available experimental data. note de thèses : Mémoire de master en physique Theoretical study on the CaH6 system [texte manuscrit] / El Haouas Bagua, Auteur ; Salah Khenchoul, Directeur de thèse . - Laghouat : Université Amar Telidji - Département des sciences de la matière, 2018 . - 44 p. ; 30 cm. + 1 disque optique numérique (CD-ROM). Option : Applied physics Langues : Anglais Mots-clés : physicals properties  superconductor  clathrate calcium hydride  DFT  ABINIT  GGA  PBE  DFPT Résumé : The objective of this work is an ab initio calculation of the physicals properties: structural, electronic and Vibrational of CaH6, which is one of the new superconductors called clathrate calcium hydride at high pressures. The calculation was conducted in the framework of the functional theory of density (DFT), and it have been performed with the ABINIT open source software, using the potential exchange-correlation GGA parameterized by Perdew, Burke and Enzerhof (PBE). By applying the density-functional perturbation theory (DFPT), one can also study the response of a solid to disturbances like electric fields or the displacement atoms. The results obtained were commented and compared with the available experimental data. note de thèses : Mémoire de master en physique

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