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First-principle calculations are used to explore the use of magnetic degrees of freedom in catalysis. We use the Vienna Ab-Initio Simulation Package to investigate both L10-ordered FePt and CoPt bulk materials and perform supercell calculations for FePt nanoclusters containing 43 atoms. As the catalytic activity of transition-metal elements and alloys involves individual d levels, magnetic alloying strongly affects the catalytic performance, because it leads to shifts in the local densities of states and to additional peaks due to magnetic-moment formation. The peak shift persists in nanoparticles but is surface-site specific and therefore depends on cluster size. Our research indicates that small modifications in stoichiometry and cluster size are a useful tool in the search for new catalysts. [ABSTRACT FROM AUTHOR]

It is investigated how electron-electron correlations affect the intrinsic properties of rare-earth transition- metal magnets. Focusing on orbital moment and anisotropy, we perform model calculations for 3d-4f alloys and density-functional theory (DFT) calculations for NdCo5. On an independentelectron level, the use of a single Slater determinant with broken spin symmetry introduces Hund's rule correlations, which govern the behavior of rare-earth ions and of alloys described by the local spin density approximation (LSDA) and LSDA + U approximations to DFT. By contrast, rareearth ions in intermetallics involve configuration interactions between two or more Slater determinants and lead to phenomena such as spin-charge distribution. Analyzing DFT as a Legendre transformation and using Bethe's crystal-field theory, we show that the corresponding density functionals are very different from familiar LSDA-type expressions and outline the effect of spin-charge separation on the magnetocrystalline anisotropy. [ABSTRACT FROM AUTHOR]

The effect of an electric field on the magnetic properties of Fe chains on Pt(001) is investigated by first-principle calculations. The calculated magnetic anisotropy of the chains yields a preferential magnetization perpendicular to the surface. We predict a linear change in the Fe magnetic moment as a function of the external electric field, which is due to spin-dependent screening of electrons. In the presence of electric field, we also obtain an enhancement in magnetic anisotropy as well as an orbital-moment anisotropy. The enhancement in magnetic anisotropy is due to a change in the d-electron occupancy of the surface atoms. [ABSTRACT FROM AUTHOR]