J. Magn. Magn. Mater. 240, 331-333

332B. Lazarovits et al. / Journal of **Magn**etism and **Magn**etic **Mater**ials **240** (2002) **331**–**333**Table 1Calculated spin moments, S and orbital moments, L (in units ofm B ) for small clusters of Fe on a Ag(1 0 0) surface withmagnetization perpendicular (z) and parallel (x) to the surface a .Cluster n c S z L z S x L x0 3.39 0.88 3.39 0.511 3.31 0.32 3.31 0.202 3.25 0.25 3.29 0.131 3.33 0.46 3.33 0.282 3.26 0.18 3.25 0.164 3.13 0.15 3.13 0.121 3.35 0.37 3.36 0.291 n 3.36 0.344 3.15 0.12 3.15 0.122 3.23 0.16 3.24 0.203 n 3.23 0.33 3.23 0.153 n 3.23 0.14a In the first column the arrangement of the Fe atoms in theclusters is sketched. The different Fe atoms in a cluster areidentified by their coordination number n c : In the case ofclusters with 5 and 9 Fe atoms, for a magnetization along the x-axes the lines labelled by n n c refer to atoms depicted by squares.S z(µ Β)L z(µ Β)3.3873.3863.3853.3843.3830.8800.8780.8760.87420 30 40 50 60 70N c20 30 40 50 60 70N cFig. 1. Calculated spin moments (S z ) and orbital moments (L z )of an Fe adatom on a Ag(1 0 0) surface as a function of thenumber of atoms in the cluster, N c ; surrounding the adatom.from Fig. 1, a reliable convergence for the spin moment(S z ) and the orbital moment (L z ) of the Fe adatom wasachieved, albeit in the case of L z N c > 40 was needed toconsider. Comparing the values S z ¼ 3:39 and L z ¼0:88 m B with the respective values 3:15 and 0:14 m B for anFe overlayer on Ag(1 0 0), a substantial enhancement ofthe spin moment and, in particular, of the orbitalmoment is evident.We also calculated the magnetic anisotropy energy(MAE), E x E z ; of an adatom in the spirit of the forcetheorem, i.e., neglecting self-consistency for the orientationof the magnetization along the x-axis. We obtained5.63 meV for the MAE, which is more than 10 timeslarger than in the monolayer case (0.46 meV). Thus, inconnection with a strongly enhanced orbital moment, wepredict an extreme tendency to perpendicular anisotropyfor an Fe adatom. Note that Cabria et al. [2] got asmaller orbital moment (0:55 m B ) and, quite contradictory,a negative MAE ( 0:98 meV) predicting an inplaneorientation for the magnetic moment of an Feadatom on Ag(1 0 0).We also performed self-consistent calculations forsmall planar clusters of Fe on Ag(0 0 1) by consideringdifferent magnetic orientations. The results for the spinand orbital moments (including also the case of theadatom) are summarized in Table 1, where the inequivalentatoms of a cluster are labelled by their coordinationnumber n c defined as the number of closest Featoms. In the case of N c ¼ 5 and 9, and for an in-planemagnetic orientation, nominally n c can be the samealthough different kinds of Fe atoms are referred to, seeTable 1. As seen in Table 1, the moments systematicallyreduce with increasing coordination number, convergingmore or less to the monolayer values (see above). Theabrupt decrease of the orbital moment from a singleadatom to a dimer is remarkable. In general, the spinmoments are quite insensitive to the magnetic orientation.In contrast, the orbital moments are considerablylarger for a magnetization normal to the plane than forthat in plane.Finally, we calculated the magnetic interaction DE Xof two Fe adatoms placed along the x-axis of theAg(1 0 0) surfaceDE X ¼ E mm E mk ; ð2Þwhere the arrows sketch the relative orientation of themagnetic moments of the individual adatoms. Here, weagain made use of the force theorem, i.e., we performedself-consistent calculations only for the mm configuration(actually with the magnetization along the z-direction), then by reversing the orientation of one ofthe Fe moments evaluated the difference in bandenergies between these two particular configurations.Due to the lack of self-consistency, for near adatoms this

B. Lazarovits et al. / Journal of **Magn**etism and **Magn**etic **Mater**ials **240** (2002) **331**–**333** **333**∆E X(meV)0-100-200-30043210-12 3 4 51 2 3 4 5d (a)Fig. 2. Exchange coupling energy, DE X (see Eq. (2)) of two Feadatoms on a Ag(1 0 0) as a function of their distance d(measured in units of a the 2D lattice constant a). In the insetthe range of 2apdp5a is shown on an enlarged scale.changes sign, and virtually vanishes for dX5a: Thus weconclude that there is a very weak magnetic interactionbetween the Fe adatoms induced by the Ag host.In conclusion, we presented a first principles, relativisticapproach to deal with magnetic nanostructures ona surface of a metallic host. We performed systematiccalculations for Fe clusters on Ag(0 0 1) in order toexplore important magnetic properties of the system.This paper resulted from a collaboration partiallyfunded by the RTN network ‘‘Computational **Magn**etoelectronics’’(Contract No. RTN1-1999-00145). Financialsupport was provided also by the Center forComputational **Mater**ials Science (Contract No. GZ45.451), the Austrian Science Foundation (Contract No.W004), the Hungarian National Science Foundation(Contract No. OTKA T030**240** and T029813).approach might be quite poor, however, we believe thatit provides a good estimate to the order of magnitude ofthe interaction. DE X is shown in Fig. 2 as a function ofthe distance d between the two adatoms. Note that thecase d ¼ a; where a is the 2D lattice constant, refers tothe dimer. Apparently, for this case there is a strong,direct exchange coupling of ferromagnetic characterbetween the two Fe atoms. Increasing the separationbetween the two adatoms, DE X rapidly decreases, evenReferences[1] B. Nonas, I. Cabria, R. Zeller, P.H. Dederichs, T. Huhne,H. Ebert, Phys. Rev. Lett. 86 (2001) 2146.[2] I. Cabria, B. Nonas, R. Zeller, P.H. Dederichs, 2001; Phys.Rev. B, in print.[3] L. Szunyogh, B. ! Ujfalussy, P. Weinberger, Phys. Rev. B 51(1995) 9552.[4] P. Weinberger, L. Szunyogh, Computer **Mater** Sci. 17(2000) 414.