Structure and Magnetism of Fe(Rh,Pd) Alloys

Abstract

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.

Structure and magnetism of pseudo-binary ordered alloys Fe(Rh,Pd), Mn(Rh,Pd), (Fe,Mn)Rh and (Fe,Mn)Pd

“…A good agreement between the calculated and observed results is obtained not only for the magnetic states but also for the lattice parameters [1]. Moreover, it has been obtained for FeðRh 1Àx Pd x Þ that the antiferromagnetic state with CsCltype structure is most stable at xo0:15 [2]. At 0:15oxo0:53, other kind of antiferromagnetic state becomes most stable with CuAu-I type structure.…”

Impact of lattice dynamics on the phase stability of metamagnetic FeRh: Bulk and thin films

“…Earlier investigations reported that the B2(AF) phase is soft with respect to a tetragonal distortion corresponding to the martensitic Bain path from the body centered cubic (bcc) to the face centered cubic (fcc) structure [16,60,88]. Investigating the Bain path and optimizing the volume of the cell at each step we confirm a second minimum at c/a = 1.247 (pure fcc: c/a = √ 2 1.414) after overcoming a barrier of TABLE I.…”

Large magnetocaloric effects in magnetic intermetallics: First-principles and Monte Carlo studies

“…It is very interesting to note that the binary system FeRh also displays a large jump of the magnetization which can be considered as a relict of the magnetostructural transition of the ternary Rh(Fe 1-x Pd x ) alloy system for vanishing Pd concentration [33]. See also discussion of FePd, MnRh and MnPd compounds in comparison to FeRh [34].…”

“…Ab initio calculations essentially confirm this. The AFM type of order yielding the lowest energy state, is of AF3 type [ 33].…”