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

Zeshan Zada,Abdul Ahad Khan,Ali H. Reshak,Dania Ali,Muhammad Faizan,Qaisar Khan,Muhammad Ismail, G. Murtaza,Muhammad M. Ramli

Chinese Journal of Physics（2023）

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摘要

•Band structures along with density of state approve metallic character of XAl2Ge2•Ferromagnetic phase is more stable for calculating magnetic properties of XAl2Ge2.•Two approximations namely (PBE-GGA and GGA+U) are used•Examination of magnetic properties confirms strong ferromagnetism of XAl2Ge2.

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关键词

Intermetallic,DFT,magnetic properties,ferromagnetism

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