Erschienen in:Jülich : Kernforschungsanlage Jülich, Verlag, Berichte der Kernforschungsanlage Jülich 2197, 125 p. (1988).
Sprache:
Englisch
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We have used the symmetrized fall-potential linearized augmented plane wave method for sIab geometry (FLAPW) to study the electronic properties and the magnetic ground state of metallic overlayers on transition rnetal surfaces. We find following results: 1. One monolayer of the early 3d-transition metals V, Cr and Mn orders in a c(2 x 2) antiferromagnetic structure on Pd(001). 2. One monolayer of Fe, Co and Ni orders in a p(1 x 1) ferromagnetic structure on Pd(001). 3. The magnetic rnoment of one monolayer Gd on Fe(001) couples antiferrornagnetically with the magnetic mornent of the underlying Fe(001) substrate. 4. An isolated one monolayer of Mo(001) is found to order c(2 x 2) antiferromagnetically. On the basis of our results on Pd(001) we conjecture that the early 3d-transition metals Ti, V, Cr and Mn will order on the lote 4d- and 5d-transition rnetals (Ag, Pt, Au) (001) surfaces in a c(2 x 2) antiferromagnetic structure, while Fe, Co and Ni are p(1 x 1) ferromagnetic.Gd-impurity calenlotions in transition metal hosts were performed using the all electron KKR-Green's-function method. We find: 5. The magnetic moment of a Gd-impurity in Fe couples antiferromagnetically with the magnetic rnoments of the neighboring host atoms. The calculations presented here are based on density functional theory in the local spie density approximation. In these calculations a considerable irnprovement has been achieved in reducing the numher of iterations by implementing Broyden's 1st and 2nd method. We show that a large acelleration is only achieved if a metric is introduced and if the charge and magnetization density are treated on the sarne footing. We show that the Jacobian matrix - rank one and rank two updates - can be written as linear combination of dyadic products which reduces the storage requirernent immensly. The vectors generating the dyadic form are determined to optimize the convergence, a detailed analysis of the starting Jacobian is given.