First-Principles Study of Electronic Structure of the Laves Phase ZrFe2

We perform the ab initio calculation for obtaining the density of states and magnetic properties of ZrFe2 Laves phase compound based on the method of augmented plane waves plus local orbital. The results indicate that the ferromagnetic state is more stable than the paramagnetic one, but with a slightly larger volume. The 3d - 4d exchange interactions between Fe and Zr electrons lead to the antiparallel coupling for Fe 3d and Zr 4d states,which is responsible for the ferrimagnetic ordering of the compound. The resulting magnetic moment of about 1.98 μB for Fe is spatially localized near the Fe site, while around Zr a small but extended negative spin states causes a moment of about -0.44 μB. Moreover, the resulting magnetic moments with the generalized gradient approximation are more consistent with experimental values than that of the local-spin density approximation.