抄録
First-principle band calculations of ordered 3d and 4d transition-metal alloys Fe(Rh,Pd) with the CsCl and CuAu-I type structures are carried out by a linear muffin-tin orbital method within an atomic sphere approximation, where Rh and Pd atoms are treated as virtual 4d-atoms with the atomic number averaged over the concentration. A generalized gradient correction for exchange-correlation potential is taken into account. Total energies for paramagnetic, ferromagnetic and three kinds of antiferromagnetic states are estimated as a function of lattice constants, a and c. Observed lattice constants and spin structures for the present alloys are well described by the present calculations.
