Physical Review B (Condensed Matter and Materials Physics) 
Print Issue of 1 January 2001 

Phys. Rev. B 63, 024413 (2001) (9 pages)

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Interdiffusion and exchange coupling in Cr overlayers on a Fe(001) substrate

      I. Turek,1,2 M. Freyss,3,4 P. Weinberger,2 D. Stoeffler,4 and H. Dreyssé4 
      1Institute of Physics of Materials, Academy of Sciences of the Czech Republic, ikova 22, CZ-61662 Brno, Czech Republic 
      2Center for Computational Materials Science, Technical University of Vienna, Getreidemarkt 9/158, A-1060 Vienna, Austria 
      3Institut für Festkörperforschung, Forschungszentrum Jülich, D-52425 Jülich, Germany 
      4Institut de Physique et de Chimie des Matériaux de Strasbourg, 23, rue du Loess, F-67037 Strasbourg Cedex, France 

(Received 26 June 2000; published 18 December 2000) 

The influence of interfacial interdiffusion on the magnetic order in ultrathin epitaxial Cr films on a Fe(001) substrate was studied by means of electronic structure calculations. The total coverage of the
films was assumed to be one, two, and six monolayers of Cr while the interdiffusion was simulated by two-dimensional Cr-Fe alloys in the two atomic layers forming the Cr/Fe interface. Two limiting
cases were considered: (i) perfectly ordered alloys, described in terms of a semiempirical tight-binding method using the recursion technique, and (ii) substitutionally disordered alloys, whose
electronic structure was determined ab initio using the tight-binding linear muffin-tin orbital method and the coherent-potential approximation. In both cases, the magnetic coupling of the Cr
overlayer to the ferromagnetic Fe substrate exhibits similar transitions ( phase shifts) due to varying compositions at the interface. The calculated results provide additional support for recent
interpretations of experiments on Fe/Cr/Fe(001) trilayers. ©2000 The American Physical Society 

URL: http://link.aps.org/abstract/PRB/v63/e024413 
DOI: 10.1103/PhysRevB.63.024413 
PACS: 75.70.Ak, 75.70.Cn