期刊
COMPUTATIONAL MATERIALS SCIENCE
卷 35, 期 3, 页码 279-282出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.commatsci.2004.09.054
关键词
transition metal clusters; density functional theory; magnetic properties; relativistic effects
The electronic and magnetic properties of free FePt-clusters as well as of Co-clusters supported by a Pt(111)-substrate has been studied by means of the spin-polarised relativistic version of the Korringa-Kohn-Rostoker (KKR) multiple scattering formalism. This approach gives access to the individual spin as well as spin-orbit induced orbital magnetic moments, that were found to be in rather satisfying agreement with available experimental data. In addition, the interatomic exchange coupling constants J(ij) have been calculated, that indicate a rather high thermal stability of the total magnetic moments for the investigated clusters. (c) 2005 Elsevier B.V. All rights reserved.
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