Calculated magnetic properties of binary alloys between Fe, Co, Ni, and Cu
P. James
Condensed Matter Theory Group, Physics Department, Uppsala University, S-75121 Uppsala, Sweden
O. Eriksson
Condensed Matter Theory Group, Physics Department, Uppsala University, S-75121 Uppsala, Sweden
and Theoretical Division and Center for Materials Science, Los Alamos National Laboratory, Los Alamos, New Mexico 87545
FIG. 7. Average magnetic moments of alloy components as a FIG. 9. Same as in Fig. 7 but for the random bcc alloys. Calcu-
function of effective alloy Z number in random fcc alloys between lated magnetic moments of single impurities of Co in Fe ~open
Fe, Co, Ni, and Cu. The calculated individual magnetic moments triangle!, Ni in Fe ~open square! and Cu in Fe ~open diamond! are
for the Fe are shown by solid lines, for the Co by dot-dashed lines, taken from Ref. 14.
for the Ni by dashed lines, and for the Cu by dotted lines. Experi-
mental results from Ref. 31 are shown for Co-Ni alloys ~by filled
circles for the Co and open circles for the Ni! and Fe-Ni alloys ~by
around 2.5m B when it is alloyed with another element. On
filled circles for the Fe and open circles for the Ni!. Calculated the other hand, the magnetic moment on Co has a more or
magnetic moments of single impurities of Co in Ni ~open square!, less constant value in all alloys. The Ni moment is almost
Cu in Ni ~open diamond!, Co in Cu ~filled square!, Ni in Cu ~filled constant when it is alloyed with Fe and Co but its magnitude
diamond!, Fe in Ni ~open triangle! and Fe in Cu ~filled triangle! are decreases to zero when it is alloyed with fcc or hcp Cu ~the
taken from Refs. 13,15. bcc CuNi alloy is paramagnetic!. Cu stays almost nonmag-
netic for all structures and all alloys. Noticeable is that the
function technique by a number of authors.13–17 These results structural dependence of the magnetic moments is not very
agree well with each other, and with our individual moments strong. Exceptions are the Fe-rich fcc and hcp alloys where
extrapolated to the impurity limit. As a final test we have the low-spin to high-spin transition is seen, and the bcc Ni
performed self-consistent calculations for fcc Fe50Co50 and and NiCu alloys which are nonmagnetic.
Fe50Ni50 alloys modeled by a large supercell of 144 atoms by Slow variations of the individual magnetic moments with
means of the LSGF method.37,38 The relevant details is given concentration of an alloy ~except for the LS to the HS tran-
in Sec. II. Magnetic moments for the FeCo and FeNi alloys sition in the fcc and the hcp Fe-based alloys! are consistent
calculated by the CPA and the LSGF are given in Table I, with nearly linear variations of the average magnetic mo-
and from this table one can clearly see that the CPA gives a ment. However, one can clearly see that the magnetic mo-
reliable description of the total magnetic moments, as well as ment of Fe in the bcc crystal saturates faster when Co is
the magnetic moments averaged over the individual alloy added to the alloy compared to Ni or Cu. This is in agree-
components. The CPA results presented in this paper are ment with the densities of states shown in Fig. 6 where the
thus trustworthy. filling of the majority-spin channel for Fe decreases when
From the data presented in Figs. 7–9 we see that the Fe going from FeCo through FeNi towards the FeCu bcc ran-
moment in all systems and for all structures increases up to dom alloys with the same total filling of the d band. This
somewhat faster increase of the magnetic moment on the Fe
site in the bcc FeCo alloy explains the maximum in the av-
erage magnetic moment curve ~Fig. 1! which appears for
FeCo but not for FeNi or FeCu. Next, we use a model similar
to one of Ref. 47 and assume a linear increase of the Fe
magnetic moment in an Fe-rich alloy, as well as a constant
value of the impurity magnetic moment,
U
state for the Ni impurity in Cu below the Fermi level and
d m Fe therefore to lower the DOS for Ni atoms below the value
85
m Fe ~3!
dc c50
which is needed to satisfy the Stoner criterion. Hence, it
becomes nonmagnetic. In contrast, the d bands of Co and Fe
and c is the concentration of the impurity component ~i.e., are too far from being filled, and the charge transfer is too
Co, Ni, or Cu!, and m 0Fe is the magnetic moment of pure bcc weak to shift their virtual bound states below the Fermi en-
Fe. From this it is easy to show that the concentration, c max , ergy. Thus, Fe and Co impurities in Cu should remain mag-
at which maximum average magnetic moment occurs is netic, in agreement with our calculations, earlier impurity
calculations as well as experiment.13,15
1 m imp2 m 0Fe
c max5 1 . ~4!
2 8
2 m Fe V. ORDERING AND MAGNETIC MOMENT
The second term in Eq. ~4! will always be negative because In Table III the magnetic moments of the ordered binary
Fe always has higher magnetic moment than the correspond- alloys between Fe, Co, Ni, and Cu are compared with the
ing impurity. Studying the impurity series Co-Ni-Cu, the magnetic moments of random alloys. We have considered
value of m imp successively decreases together with the value the CsCl ~or B2) structure as the ordered phase of the bcc
8 ~see Figs. 6 and 7!. The decrease of these two factors
of m Fe underlying lattice, while the CuAu (L1 0 ) structure and
can move c max from a point above 0 in the bcc FeCo alloy to Cu3Au (L1 2 ) structure have been considered as the ordered
a point below 0 in the bcc FeNi and FeCu alloys, as it actu- phases on the fcc underlying lattice. Note that in the B2
ally does. This, together with the analysis of the density of structure only the compound with equiatomic composition
states for the corresponding bcc alloys ~Fig. 6! presented can be perfectly ordered. For the off-stoichiometry composi-
above, explains the limitations of the rigid-band model pre- tions partially ordered alloys have been considered with one
dictions for the concentration dependence of the average sublattice fully occupied by the atoms with largest concen-
magnetic moments in different bcc alloys described at the tration and the other sublattice randomly occupied by the
end of Sec. III. remaining atoms. The ordered alloys on the fcc underlying
Another very interesting situation occurs in the fcc and lattice were considered as completely ordered.
the hcp Cu-rich alloys. The local magnetic moment on the Ni Ordering of the bcc FeCo alloy which is the only stable
vanishes at about 60% of Cu, but local moments on Fe and B2 phase among those considered in the present study, in-
Co remains nonzero up to the dilute limit. This situation creases the moment slightly. This increase of the magnetic
becomes clear when analyzing the paramagnetic local den- moment for FeCo is in very good agreement with magneti-
sity of states for the alloy components in fcc Cu-rich alloys, zation measurements.31 To pick an example; for Fe50Co50 the
presented in Fig. 10. We see that in all cases impurities of rise in moment going from a random alloy to an ordered
426 JAMES, ERIKSSON, JOHANSSON, AND ABRIKOSOV PRB 59
bcc fcc
x525 x550 x575 x525 x550 x575
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