Cationic variation for LnAl2Si2 (Ln = Y, Sm, Tb, Dy, Yb) compounds by density functional theory

Detailed Cationic variation for LnAl(2)Si(2) (Ln = Y, Sm, Tb, Dy, Yb) compounds have been discussed under the frame work of density functional theory (DFT). Our reported optimized theoretical lattice constants for the studied material are in good agreement with experimental measurements and we also find that ferromagnetic phase is more stabilize and acceptable in comparison with Nonmagnetic phase. The calculated band structures and density of state (DOS) of LnAl(2)Si(2) show metallic nature due to the overlapping and crossing mechanisms of minima of conduction band (CB) and maxima valance band (VB) across the Fermi level as well as strong hybridization of Y d and Sm/Tb/Dy/Yb f states with (Al, Si) p states in both spin configurations. Lastly, the investigation of magnetic properties defines a strong metallic behavior for all these understudy ferromagnetic compounds. These result shows that the ternary lanthanide based aluminum silicides are likely encouraging candidates for advance future magnetic applications especially in the vast area of spintronics. (C) 2021 Elsevier B.V. All rights reserved.

Automated summary

The study discusses the cationic variation of LnAl(2)Si(2) compounds using density functional theory, finding that the ferromagnetic phase is more stable and acceptable compared to the nonmagnetic phase. The band structures and density of state show metallic properties, with strong metallic behavior observed in all ferromagnetic compounds.