Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1627758 | Journal of Alloys and Compounds | 2006 | 7 Pages |
Abstract
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 states 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.
Related Topics
Physical Sciences and Engineering
Materials Science
Metals and Alloys
Authors
H. Yamada, H. Shimizu, K. Yamamoto, K. Uebayashi,