Structure and Magnetism of Fe(Rh,Pd) Alloys

 

 Kazuhiko Uebayashi*, Hisashi Shimizu and Hideji Yamada

 Faculty of Science, Shinshu University, Matsumoto 390-8621, Japan

Abstract

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

 

https://www.jim.or.jp/journal/e/pdf3/47/03/456.pdf