Exploring Structural, Elastic, Mechanical and Electronic Properties of Lanthanides-Bismithides: A DFT Study

We perform structural calculations by using (FPLAP+lo) carried for Lanthinides-bismithides. The Generalized Gradient Approximation (GGA) and GGA-sol is used to optimize the lattice constants in computation of crystal structures RBi (R= La-Lu in cubic crystal structure). Electronic properties are also calculated and perceived that all these materials are metallic in nature. Our results show contraction of lattice constant along the series. The itinerant and localized behavior of electrons in f -states of these compounds is also discussed. We have calculated the elastic properties of these compunds, in which experimently the elastic constants of GdBi and LuBi have already calculated, and get a result with matched with provided experimental results of the given compounds. The bulk moduli, shear moduli, Young’s moduli, anisotropy, Kleinman parameters, Poisson’s ratios, sound velocities for shear and longitudinal waves, and Debye temperatures are calculated and discussed, which reveal that these compounds are ductile in nature.