Structure and magnetism of 3d and 4d transition-metal alloys TT' (T = Mn, Fe and T = Rh, Pd) with CuAu-I type ordered structure

摘要

First-principle band calculations of 3d and 4d transition-metal alloys FeRh, FePd, MnRh and MnPd with CuAu-I type ordered structure are carried out by a linear muffin-tin orbital method within an atomic sphere approximation, where a generalized gradient correction for exchange-correlation potential is taken into account. Total energies for paramagnetic, ferromagnetic and three kinds of antiferromagnetic slates are estimated as a function of lattice constants a and c. Observed lattice constants and spin structures of these alloys are well described by the present calculations. It is shown that the paramagnetic (non-magnetic) state without local magnetic moments is not stable in CsCl-type structure for these alloys.