Details

Autor(en) / Beteiligte

• Zada, Zeshan
• Khan, Abdul Ahad
• Reshak, Ali H.
• Ismail, Muhammad
• Zada, Sabeen
• Murtaza, G.
• Saqib, Muhammad
• Ramli, Muhammad M.
• Bila, J.

Titel

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

Ist Teil von

• Journal of molecular structure, 2022-03, Vol.1252, p.132136, Article 132136

Ort / Verlag

Elsevier B.V

Erscheinungsjahr

2022

Link zum Volltext

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• •Results are in good agreement with experimental measurements.•We found the ferromagnetic phase is stable in comparison with nonmagnetic phase.•The calculated band structures and density of state of LnAl2Si2 show metallic nature.•Calculated magnetic properties define a strong metallic behavior for LnAl2Si2. Detailed Cationic variation for LnAl2Si2 (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 LnAl2Si2 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.