The investigation of the structural, electronic and vibrational properties of XRh (X=Mg, Sc, y) compounds within the density functional theory

In this study, structural, electronic and vibrational properties of MgRh, ScRh and YRh compounds were calculated using Generalized Gradient Approximation (GGA) included in Density Functional Theory (DFT) and ab-initio pseudo potential method. The calculated equilibrium lattice constants, bulk modulus and first-order pressure derivate of bulk modulus were compared with previous studies and it was concluded that the results of this study were in good agreement with those of the previous theoretical and experimental studies. From the band structures and density of states spectra drawn using obtained lattice constants it was observed that all three compounds exhibited metallic characters. Phonon frequencies for MgRh and YRh have been calculated and drawn along the basic symmetry directions for the first time in this study. Finally, it is found that the NaCl (B1) structure is dynamically unstable for these three compounds.Key Words: MgRh, ScRh, YRh, density-functional theory, electronic structure, phonons