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We present ab-initio calculations of the electronic structure of small Fe clusters (1-9 atoms) on Ni(001), Ni(111), Cu(001) and Cu(111) surfaces. Emphasis is given on the spin moments, and their dependence on cluster size and shape. We derive a simple quantitative rule, which relates the moment of each Fe atom linearly to its coordination number. Thus, for an arbitrary Fe cluster the spin moment of the cluster and of the individual Fe atoms can be readily found if the positions of the atoms are known.
The quasiparticle band structures of 3d transition metals, ferromagnetic Fe, Ni and paramagnetic Cu, are calculated by the GW approximation. The width of occupied 3d valence band, which is overestimated in the LSDA, is in good agreement with experime
Ni$_{80}$Fe$_{20}$ (Py) and Py-Cu exhibit intriguing ultrafast demagnetization behavior, where the Ni magnetic moment shows a delayed response relative to the Fe [S. Mathias et al., PNAS {bf 109}, 4792 (2012)]. To unravel the mechanism responsible fo
On the basis of the density functional calculations in combination with the supercell approach, we report on a complete study of the influences of atomic arrangement and Ni substitution for Al on the ground state structural and magnetic properties fo
The existence of the miscibility gap in the Cu-Ni system has been an issue in both computational and experimental discussions for half a century [Chakrabarti et al., Phase diagrams of binary nickel alloys, ASM, 1991]. Here we propose a new miscibilit
We present a detailed theoretical investigation on the magnetic properties of small single-layered Fe, Co and Ni clusters deposited on Ir(111), Pt(111) and Au(111). For this a fully relativistic {em ab-initio} scheme based on density functional theor