Electronic and magnetic properties of AFe2 (A=Zr, Hf, Lu) compounds in the cubic Laves phase

Highlights: • Lave phases of XB₂ transition metal compounds. • Electronic structures and magnetic properties of three Laves phase iron compounds. • The ferrimagnetism character. - Abstract: Electronic structures and magnetic properties of three Laves phase iron compounds (ZrFe2, HfFe2 and LuFe2) have been investigated by using full potential linear muffin-tin orbital (FP-LMTO) method within the local spin density approximation LSDA and LDA + U approach. In order to highlight the correlation effect, we have used the LSDA + U approach. The 3d -4d or 3d -5d exchange interactions between Fe and Zr, or Fe and (Hf, Lu) electrons lead to the anti-parallel coupling for Fe (3d) and Zr (4d), or Fe (3d) and (Hf (5d), Lu (5d)) states. In particular this latter approach compared to LSDA method accurately describes the effect of hybridization. The results obtained agree well with other experimental works. We derived the bulk and shear moduli, Young's modulus, and Poisson's ratio. The Debye temperature of ZrFe2, HfFe2 and LuFe2 was estimated from the average sound velocity.