The effect of the X (X = Gd, Eu, La) substitution center position Tb on electronic, magnetic, and mechanical properties of TbFe2 by the DFT

Intermetallic compounds possess magnetostrictive properties and a unique interest in magnetic field detection. Here, the X (X=Gd, Eu, La) doped TbFe2, binary rare earth intermetallic compound is investigated using density functional theory (DFT). The electronic, magnetic, and mechanical properties of X-doped TbFe2 are systematically explored and compared. Then, energy bands and density of states (DOS), confirm that the X-doped TbFe2 compounds are metallic. Moreover, the asymmetry of the spin energy band and the anti-symmetric DOS indicate that X-doped TbFe2 is still magnetic. Further, magnetic research shows the magnetic moment of Gd-doped TbFe2 is highest upto 88.37 μB, which is about 1.7 times than that of TbFe2. Additionally, the four compounds (TbFe2 and X-doped TbFe2) are mechanically stable. Moreover, in contrast to the brittleness of TbFe2, X-doped TbFe2 becomes ductile. Hence, X-doped TbFe2 has improved the magnetic and ductile properties,which enhance its magnetic detection capabilities.