First-principles calculations to investigate variation of cationic-ligand LmAl2Ge2 (Lm = Ca, Y, La and Ce)

Detailed cationic-ligand variation for LmAl 2 Ge 2 (Lm = Ca, Y, La and Ce) compounds has been examined under the framework of full potential augmented plane wave (FP-APW) employed within density functional theory (DFT). Our theoretical computational calculations confirm reliable results, to experimentally mentioned data. We establish that ferromagnetic phase is more stable and also acceptable for magnetic properties. The designed band structures and projected density of state (DOS) of LmAl 2 Ge 2 confirm metallic character along with strong hybridization of (Ca, Y, La) d and Ce f states with (Al, Ge) p states. Furthermore, the analysis of magnetic properties of CaAl 2 Ge 2 , YAl 2 Ge 2 and LaAl 2 Ge 2 compounds shows weak ferromagnetic character as compared to CeAl 2 Ge 2 compound.