IX.17.Electronic and Magnetic Properties of Perovskite: mBJ and Hybrid Functionals Investigations скачать в хорошем качестве

IX.17.Electronic and Magnetic Properties of Perovskite: mBJ and Hybrid Functionals Investigations

Titre Complet : Study of Electronic and Magnetic Properties of Cubic Perovskite: mBJ and Hybrid Functionals Investigations NOM : Djabri Prénom : Khaoula Affiliation : Laboratoire de microscopie électronique et science des matériaux, université des sciences et de la technologie d'Oran Mohamed Boudiaf USTO-MB, BP 1505, Bir El Djir 31000, Oran, Algeria Courriel : dja.kha17@gmail.com Résumé : The study of structural, electronic and magnetic properties of EuInO3 cubic perovskite is carried out by full-potential linearized augmented plane wave (FP-LAPW) + hybrid method within density functional theory (DFT). The exchange-correlation potential was treated with a solid version of the generalized gradient approximation of GGA-PBEsol to calculate the total energy. Moreover, mBJ-GGA and hybrid exchange-correlation functional were also used for the electronic propertie. Quantities such as the lattice parameter are consistent with the available data. The spin-polarized electronic band structure and the calculated density of states, by mBJ, show that the studied compound has a half-metallic behavior, while the hybrid method shows that it is a metal.