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Pentcheva, Rossitza; Scheffler, Matthias (2000): Stable and metastable structures of Co on Cu(001): An ab initio study. In: Physical Review B - Condensed Matter and Materials Physics, Vol. 61, Nr. 3: S. 2211-2220
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Abstract

We report results of density-functional theory calculations on the structural, magnetic, and electronic properties of (1 × 1) structures of Co on Cu(001) for coverages up to two monolayers. In particular we discuss the tendency towards phase separation in Co islands and the possibility of segregation of Cu on top of the Co film. A sandwich structure consisting of a bilayer Co film covered by 1 monolayer of Cu is found to be the lowest-energy configuration. We also discuss a bilayer c(2 × 2) alloy which may form due to kinetic reasons, or be stabilized at strained surface regions. Furthermore, we study the influence of magnetism on the various structures and, e.g., find that Co adlayers induce a weak spin-density wave in the copper substrate.