Collapse of the magnetic moment under pressure of AFe2 (A=Y, Zr, Lu and Hf) in the cubic Laves phase

The electronic structures of four Laves phase iron compounds (e.g. YFe2, ZrFe2, LuFe2 and HfFe2) have been calculated with a state-of-the-art full potential electronic structure code. Our theoretical work predicted that the magnetic moments collapse under hydrostatic pressure. This feature is found to be universal in these materials. Its electronic origin is provided by the sharp peaks in the density of states near the Fermi level. It is shown that a first order quantum phase transition can be expected under pressure in Y(Zr, or Lu)Fe2, while a second order one in HfFe2. The bonding characteristics are discussed to elucidate the equilibrium lattice constant variation. The large spontaneous volume magnetostriction gives one of the most important characteristics of these compounds. Invar anomalies in these compounds can be partly explained by the current work when the fast continuous magnetic moment decrease with the decrease of the lattice constant was properly considered. This work may be as a first insight into the rich world of quantum phase transition and Invar mechanism in these Laves phase compounds.