A first-principles theoretical study of structural, electronic, and magnetic properties of lead-doped alloys of praseodymium bismuth compounds PrPbxBi1-x

Abstract

The magnetic, electronic, and structural properties of the cubic phase of lead-doped alloys of praseodymium bismuth compounds with the generic formula PrPbxBi1-x (x = 0, 0.25, 0.50, 0.75, and 1.0) have been reported in this paper by employing the formalism of density functional theory (DFT). For the analysis of physical properties, we have executed the full-potential linearized augmented plane wave plus local orbit (FPLAPW+lo) technique, while the exchange-correlation potentials in the Kohn-Sham equation (KSE) are implemented within the generalized gradient approximation (GGA) extended by the Perdew-Burke-Ernzerhof (PBE) correction. The structural parameters, lattice constants, volume, bulk modulus, pressure derivatives, and energy have been computed with the Wein2k code by fitting total energy through Murnaghan's equation of state. The structural stability of the compounds has been reported from the spin-polarized calculations. The electronic energy bands and total and partial densities of states of the compounds have been calculated in both majority and minority spins, depicting them as metallic. The similar spectrum intensities of the Pr(5d+4f) and (Pb +Bi)2p states account for the majority of the contribution to the density of states near the Fermi energy level. The spin magnetic moments computed for the supercell of the doped compounds have indicated that they are magnetic materials. From the comparison of spin magnetic moments in the PrBi compound, we noticed an improvement in the magnetic moments after doping lead into the PrBi compound.