Ab initio study of magnetic phase transition and electronic properties of CeFe2 under high pressure

C15 Laves phase intermetallic CeFe2 2 show reduced lattice constant and lower Curie temperature due to a strong 4 f-3d d hybridization. This hybridization is also believed to cause a ferromagnetic-to-antiferromagnetic phase transition in CeFe2 2 under hydrostatic pressure. In this work, we use first-principles calculations to study the magnetic stability of CeFe2 2 under high pressure. With LDA functional, we predict a ferromagnetic-toantiferromagnetic phase transition of CeFe2 2 at 42.5 GPa. We also study how the projected density of states of Ce-4f f and Fe-3d d evolves with pressure. For both ferromagnetic and antiferromagnetic phases, we find an enhanced hybridization between Ce-4f f and Fe-3d d states which favors antiferromagnetism with the increase of pressure.