The structural, electronic, magnetic, optical and elastic properties of silver-based perosvskites BaYX₃ are studied using DFT. The structural study reveals that both compounds have stable and cubic structure. The calculated total energies show that the total energy difference ΔE=E_AFM-E_FM are positive, thus; the compounds BaYX₃ are structurally stable in the ferromagnetic state. The negative values of formation energies E_f indicate these alloys are easily fabricated experimentally and their formation processes are exothermic. The GGA-PBE approximation is first used to get a view of the electronic structures and the mBJ-GGA-PBE potential methods are employed to get a better description of the energy band gaps.

All HM ferromagnets investigated exhibit an integer magnetic moment and where the partial spin moment of N and O which mainly contribute to the total magnetic moment.

Electronic properties are analyzed in two ways, i.e. is by DOS and band structures with the GGA-PBE and mBJ-GGA-PBE, one can see that for BaYX₃ in both GGA-PBE and mBJ-GGA-PBE there is an energy gap around the Fermi level in the majority-spin (spin-up) channel while the minority-spin (spin-down) channel is strongly metallic, that is to say, it exhibit a true HM characteristic with 100% spin-polarization around the Fermi level.

The GGA-PBE approximation is first used to get a view of the electronic structures and the mBJ-GGA-PBE potential methods are employed to get a better description of the energy band gaps. The mechanical characteristics of BaYX₃ compounds show that the compounds of interest are anisotropic, ductile, scratch-resistant, and elastically stable. The optical properties are investigated within the energy ranges of 0 eV-40 eV of incident photon energies. From the analyses, the main peak in the imaginary part of the spin-up channel corresponds to the transitions between the valence band (VB) and the conduction band (CB). Therefore, our compounds are identified as potential candidates for spintronic applications and high performance electronic devices, which are of high technological importance due to their possible half-metallic character.