Electronic structure and magnetic properties of selected lanthanide and actinide intermetallic Laves-phase alloys

The electronic structure and magnetic properties of some yttrium and uranium Laves-phase pseudobinary alloys with 3d elements have been calculated. The calculations were done by simulating the electronic structure of the alloy by that of an ordered compound with the same stoichiometry. In general a good agreement between the experimental and theoretical magnetic moment was found, indicating that the spurious long-range order of the calculations is of minor importance. A comparison between the present supercell cluster approach and the virtual-crystal approximation for the electronic structure and cohesive properties is presented for Y(Fe0.75Co0.25)2 and U(Fe0.5Ni0.5)2