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

Abstract

The electronic structures of d electrons in the cubic Laves phase of the intermetallic compounds ZrFe2, LuFe2 and HfFe2 are calculated by the right-binding approximation both in the paramagnetic and ferromagnetic states. By using the density-of-states curve in the paramagnetic state and taking into account the effect of spin fluctuations, the temperature dependence of the paramagnetic spin susceptibility is calculated. For ZrFe2 a good agreement between the calculated and observed results is obtained. In the ferromagnetic state, the local moments of Zr, Lu, Hf and Fe atoms are calculated and it is shown that the local moments on Zr, Lu and Hf atoms are antiparallel to those on Fe atoms. Moreover, the high-field spin susceptibility is estimated. A brief discussion on the anomalously large magnetic moment observed in the ZrFe2 hydrides is given.