Browsing by Author "MENDER, Sara"

Now showing 1 - 1 of 1
  • No Thumbnail Available
    Item
    Study of the physical properties of Ba2-xSrxVRuO6 Perovskite-type materials
    (Université Badji Mokhtar Annaba, 2025) MENDER, Sara
    We conducted a theoretical study and performed calculations using the Full-Potential Linearized Augmented Plane Wave (FP-LAPW) method based on Density Functional Theory (DFT), as implemented in the WIEN2k code. This work is part of a broader investigation into the structural, electronic, magnetic, elastic, and optical properties of perovskite-type materials (SrVO3, BaVO3, BaRuO3, SrRuO3 Ba2VRuO6, Sr2VRuO6 and BaSrVRuO6). The exchange-correlation potential was treated using different approximations, namely WC-GGA and TB-mBJ. We began by examining the magnetic stability of all these compounds. Our results showed that the ferromagnetic (FM) phase is the most stable configuration for all the studied materials. The structural properties, such as lattice parameters, bulk modulus, and its pressure derivative, are in good agreement with available data. The calculation of elastic properties indicates mechanical stability, rigidity, and ductility of these compounds. The three-dimensional representation of Young’s modulus reveals a highly anisotropic character.It was also found that the studied materials exhibit half-metallic behavior with interesting energy gaps. Optical properties were studied by determining the complex dielectric function, from which other related parameters were derived.