IEEE TRANSACTIONS ON M. GNETICS, VOL. 35, NO. .
5, SEPTEMBER 1999
Surface and Interface Magnetism of Fe
Y. -R. Jang
Department of Physics, University of Inchon, Inchon 402-749, Korea
Soon C. Hong
Department of Physics, University of Ulsan, Ulsan 680-749, Korea
J. I. Lee
Department of Physics, Inha University, Inchon 402-751, Korea
Abstract The surface and interface magnetism of
Fe/Cr/Fe(001) is investigated using the full-potential
linearized augmented-plane-wave (FLAPW) energy
band method- It is found that the magnetic moment
of swface Fe is 2.37 pg which is smaller than that of
clean bcc Pe surface ( 2.98 pa) but larger than that of
pg). The calculated magnetic moment of
interface Fe, 2.01 pa , is smaller than that of bulk vnlue,
while that of interface Gr, 0.75 pg , is slightly enhanced
compared with the bulk value (0.59 pa). We find that
these features are related to a strong d-8 hybridization
between Fe and Cr. We also compare our results with
previous calculations of Fe/C?r(001). The calculated
charge density, spin density, and density of states are
presented and discussed in relation to magrietie prop-
erties.
Jmdem Perma Eilectronic Structure, Fe/Cr, Sw-
face and Interface h'lagnetism
I. INTRODUCTION
The interlayer exchange coupling between Fe layers
through a Cr spacer in Fe/Cr magnetic superlattices [1]
has attracted much attention by both of the academic and
practical reasons. Because of its Giant Magnetoresistance
(GMR) eflect, the Fe/Gr system is expected to be applied
for high density magnetic recording. It is now understood
that the electronic structure of the spacer layer material,
especially the Fermi surface topology [2], determines the
periods of oscillations of magnetic coupling.
It is well known that bulk Cr exhibits incommensurate
spin-density-wave (SDW) antiferromagnetism and bulk Fe
has the largest magnetic moment among 3d transition
metals. Due to the layered antiferromagnetic (AF) struc-
ture of Cr layers and the strong AF interfacial coupling
between Fe and Cr in Fe/Cr systems, one can expect the
change in the behavior of magnetism for both of the Fe
and Cr surface and interface states.
Victora and Falicov [3] predicted a huge moment en-
hancement (3.63 pg) for Cr atom in Cr monolayer (ML)
on Fe(001) compared to its bulk value (0.59 pg). An nh
ioifio calculation performed by Fu ct al. [4], which re-
sulted a highly enhanced magnetic moment (3.1 rB) for
Cr in Cr/Fe(001), confirmed the above result.
3001
Fe 001
The electronic structure and magnetism of Fe/Cr su-
perlattices with varying thickness were studied by vari-
ous theoretical methods, i.e., the augmented plane wave
method (5], the realistic tight-binding calculations [6],
linearized mufhn-tin orbital -atomic sphere approxima-
tion and linearized aug mented spheri- bulk Fe (2.22
cal wave methods atomic sphere approximation (LASW
ASA) electronic structure calculations [7], and the self-
consistent linear muffin-tin orbital (LMTO) method with
combined correction term [8). The calculated results of
total energies and magnetic moments showed the follow-
ing features: Fe regions are FM while the Cr regions are
AF, the coupling between interfacial Fe and Gr moments
is antiparallel. The moments of the Fe atoms at the in-
terfaces are smaller than that for bulk Fe while central Fe
has a greater value than the bulk one, the moments on
the Cr atoms are suppressed below the bulk value, and
the di8erences in the magnetic moments between the FM
and AF states in the Fe layers are negligible compared to
those in the Cr layers.
Turtur and Bayreuther [9] determined absolute mag-
netic moments of Cr by in situ magnetometer measure-
ments during growth of ultrathin Cr films on Fe(001).
They found that the Cr moments in the first atomic layer
are aligned antiparallel to the Fe moments and larger than
4 pg for submonolayer coverage and 3 pg for the first
complete ML. Kang et n/. investigated the electronic
structures of Fe/Cr bilayer and Cr/Fe/Cr sandwich films
using the photoemission spectroscopy (PES) and observed
a sharp emission just at the Fermi energy which implies
a hybridization between Fe 3d and Cr 3d electrons at the
Fe/Cr interface.
In this paper, we have investigated the surface
and interface magnetism for reversed system to the
Cr/Fe/Cr(001), i.e., the system of Fe/Cr/Fe(001). We
have calculated the total energy and the magnetic mo-
ments for nonmagnetic and FM states using the highly
precise FLAPW energy band method.
 TABLE I
THE LAYER -PsorscTzo MaGNETIc MOMENT M )n u«Izs or pg ) in THE PUFFIN-Tim
SPHERES

Kim ct nI [i i Present Result

Fe/Cr(001) Fe/ Fe/Cr(001) Fe/Cr/Fe(001)
layer j¥f layer M layer Ivl
Fe S) 2.84 Fe(S) 2.37
Fe(S) 2.44 Fe(S-1) 1.88 Cr(S-1) -0.75
Cr(S-1) -0.68 Cr(S-2) -0.26 Fe(S-2) 2.01
Cr(S-2 0.70 Cr(S-3) 0.10 be(S-3) 2.43
2.43
Fe(S)
Cr(C) -0.72 | Cr(C) -0.10 I Fe(C)

2Fe/Cr(001), and Cr/Fe/Cr(001) systems t11), t12].

Cr(S-1)
II. METHODS

To determine total energies of Fe/Cr/Fe(001) system, Fe(S-2) 0 0

we solved the one-particle Kohn-Sham (KS) equations [13]

based on the density functional theory (DFT) [14] within
the local-spin-density approximation (LSDA)[15]. These
equations are solved self-consistently by means of FLAPW
band method. No shape approximations are made to
the charge densities and potentials.
About 70 augmented plane waves per atom are used as
a variational basis set. Within the muffin-tin spheres, lattice Fe(C)
harmonics with I up to 8 are used to expand the charge
density, potential, and wave functions. Integrations over Fig. 1. The spin density contour plot for Fe/Cr/Fe(001). The solid
space are substituted by summations over 21 special k-points and broken lines denote the majority and minority spins, respec-
tively. The subsequent lines diser by a factor 2.
in the irreducible wedge of the two- dimensional Brillouin
zone. Convergence is assumed when the average root-mean-
bulk value (0.59 pg).
square distance between the in- put and output charge
The results of Kim ef nf. [11] for Fe/Cr(001) and
and spin densities is less than 5 x 10* e/(a.u.) 4 3
Fe/Fe/Cr(001) are also given in Table I for comparison.
We can see that the magnetic moments of surface Fe and
III. RESULTS AND DISCUSSION interface Cr are very similar for both of Fe/Cr(001) and
Fe/Cr/Fe(001) systems. This fact implies the strong hy-
The calculated magnetic moments of each layer are bridization esect between Fe and Cr 3d states and influ-
summarized in Table I. The coupling between interfacial ence horn surface states.
Fe and Cr moments is AF and the Fe regions are FM, T
which resembles the previous results for Fe/Cr superlat-
tices [fi] [8]. The moment of the Fe atom at the surface
(2.37 pg) is smaller than that of clean bcc Fe surface
(2.98 jzg) but greater than that of bulk Fe (2.22 p„).
The magnetic moment of the interfacial Fe (2.01 jzg) is
smaller than that of the bulk value, while that of inter-
face Cr (0.75 jzg) is slightly enhanced compared with the
 3003

TABLE II
4.
Fe(S)
2- layer spin s p d total
Fe(S) 0.18 0.11 4.16 4.45
0.15 0.10 1.82 2.08
charge 0.33 0.21 5.98 6.53
Cr(S-1) Cr(S-1) } 0.13 0.13 1.56 1.83
DOS (states/eV atom

2- 0.15 0.16 2.28 2.59

charge 0.28 0.29 3.84 4.42
0 Fe(S-2) 0.18 0.16 4.00 4.35
0.t7 0.17 1.99 2.35
Fe(S-2) charge 0.35 0.33 5.99 6. 70
Fe(5-3) } 0.17 0.15 4.21 4.54
2- 0.17 0.17 1.77 2.12
0 charge 0.34 0.32 5.98 6.66
Fe(C) } 0.16 0.15 4.21 4.54
2- 0.17 0.17 1.76 2.11
Fe(S-3) charge 0.33 0.32 5.97 6.65

[3] R. H. Victora and L. M. Falicov, “Calculated electronic struc-

0 ture of chromium surfaces and chromium monolayers on iron,”
Fe(C) Phys. hey. B, vol. 31, pp. 7335-7343, June 1985.
2- [4] C. L. F'u, A. J. F'reeman, and T. Oguchi, “Prediction of strongly
enhanced two-dimensional ferromagnetic moments on metallic
overlayers, interfaces, and superlattices,” Phys. ftev.
0 £ett., vol. 54, pp. 2700—2703, June 1985.
-8-6-4-20 2 [5] P. M. Levy, K. Ounadjela, S. Zhang, Y. Wang, C. B. Som-
mers, and A. Fert, “Theory of magnetic superlattices: Inter-
E(eV) layer exchange coupling and magnetoresistance of transition
Fig. 2. The layer-projected density of states (LDOS) in FM metal structures," J. Appl. Phys., vol. 67, pp. 5914—5919, May
Fe/Cr/Fe(001). 1990.
[6] H. Hasegawa, “Calculation of electronic and magnetic struc-
tures of Fe/ Cr, Co/Cr, and Ni /Cr multilayers," Phys. ftev. B,
vol. 43, pp. 10803—10807, May 1991.

IV. C ONCLUS ION

We have investigated the surface and interface mag-

netism in Fe/Cr/Fe(001) using the FLAPW energy band .
method. It is found that the magnetic moment of surface
Fe is 2.37 JB smaller than that of clean bcc Fe (2.98 rB)
but larger than that of bulk Fe (2.22 yg). The coupling
between interface Fe and Cr moments is antiferromag-
netic. The calculated magnetic moment of interface Fe,
2.01 JB, is smaller than that of bulk value, while that of
interface Cr, 0.75 yg, slightly enhanced compared with
the bulk value (0.59 pg). We find that these features are
related to a strong d-d hybridization between Fe and Cr.

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