DFT and DFT+U investigation of some physical properties of CdBr2 by FP-LAPW method and PBE-GGA approximation / Mahmoud Abu Shakhah 

Public ISBD Titre : DFT and DFT+U investigation of some physical properties of CdBr2 by FP-LAPW method and PBE-GGA approximation Type de document : document multimédia Auteurs : Mahmoud Abu Shakhah, Auteur ; Ayman Alarqan, Auteur ; Soraya Belhadj, Directeur de thèse ; Khaoula Sigaa, Directeur de thèse Editeur : Laghouat : Université Amar Telidji - Département de génie des procédés Année de publication : 2023 Importance : 40 p. Accompagnement : 1 CD ROM Optique Némérique Note générale : Option : Chemical engineering Langues : Anglais Mots-clés : CdBr2 Cadmium Bromide  DFT  PPE-GGA  DFT+U  Structural and Electronic Properties Résumé : In this study, cadmium bromide CdBr2 compound and its distinctive properties were investigated. The focus was on its structural, electronic, and optical propreties. The Wien2k code was employed, based on density functional theory (DFT) using the PBE-GGA approximation. Additionally, the TB-mBJ potential was used to improve the accuracy of the results. A comparison was made between the results obtained before and after applying TB-mBJ, revealing differences in the outcomes. DFT + U (Hubbard correction) was also utilized, but it had minimal impact on the results. Based on the obtained results, it was inferred that the compound is expected to be an insulator with a bandgap of approximately (4.3 eV) and lacks magnetic properties. note de thèses : Mémoire de master en génie des procédés DFT and DFT+U investigation of some physical properties of CdBr2 by FP-LAPW method and PBE-GGA approximation [document multimédia] / Mahmoud Abu Shakhah, Auteur ; Ayman Alarqan, Auteur ; Soraya Belhadj, Directeur de thèse ; Khaoula Sigaa, Directeur de thèse . - Laghouat : Université Amar Telidji - Département de génie des procédés, 2023 . - 40 p. + 1 CD ROM Optique Némérique. Option : Chemical engineering Langues : Anglais Mots-clés : CdBr2 Cadmium Bromide  DFT  PPE-GGA  DFT+U  Structural and Electronic Properties Résumé : In this study, cadmium bromide CdBr2 compound and its distinctive properties were investigated. The focus was on its structural, electronic, and optical propreties. The Wien2k code was employed, based on density functional theory (DFT) using the PBE-GGA approximation. Additionally, the TB-mBJ potential was used to improve the accuracy of the results. A comparison was made between the results obtained before and after applying TB-mBJ, revealing differences in the outcomes. DFT + U (Hubbard correction) was also utilized, but it had minimal impact on the results. Based on the obtained results, it was inferred that the compound is expected to be an insulator with a bandgap of approximately (4.3 eV) and lacks magnetic properties. note de thèses : Mémoire de master en génie des procédés

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