Variation of cation-ligands XAl2Ge2 (X = Pr, Nd, Gd, Tb) compounds by employing density functional theory

Abstract

The present report aims to examine detailed Cationic ligands replacement for XAl2Ge2 (X = Pr, Nd, Gd, Tb) compounds by employing the density functional theory (DFT) within full-potential linear augmented plane wave (FP LAPW) method. For the structural determination, the generalized gradient (PBE-GGA) approximation has been used to get theoretical reliable and analogous results with the available experimental data. We have further established that the ferromagnetic phase is more stable and suitable for calculation of the magnetic properties. The two approximations namely (PBE-GGA and GGA+U) are used for the investigation of band structures. The band structures along with density of state (DOS) plots approve the metallic character of XAl2Ge2. There exists a strong hybridization between (Pr, Nd, Gd, Tb) f and (Al, Ge) s, p states. Also, the examination of magnetic properties confirms a strong ferromagnetism in XAl2Ge2 compounds.