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• W2015357427 abstract "The effects of orbital polarizations on the magnetic properties of transition-metal nanostructures are investigated in the framework of a self-consistent tight-binding theory. Three different approximations to the intra-atomic two-center Coulomb interactions are considered: (i) full orbital dependence of the direct and exchange Coulomb interactions ${U}_{m{m}^{ensuremath{'}}}$ and ${J}_{m{m}^{ensuremath{'}}}$ as given by atomic symmetry, (ii) orbital independent interactions $U=overline{{U}_{m{m}^{ensuremath{'}}}}$ and $J=overline{{J}_{m{m}^{ensuremath{'}}}}$, and (iii) orbital polarization (OP) approximation of the form ${H}_{mathrm{OP}}=ensuremath{-}(B∕2){ensuremath{sum}}_{i}{L}_{i}^{2}$, where ${L}_{i}$ refers to the orbital momentum operator at atom $i$ and $B$ to the Racah coefficient. Results are given for the local orbital magnetic moments $⟨{L}_{iensuremath{delta}}⟩$ along high-symmetry magnetization directions $ensuremath{delta}$ and for the corresponding magnetic anisotropy energies $mathrm{ensuremath{Delta}}{E}_{ensuremath{delta}ensuremath{gamma}}$ of surfaces, films, and clusters of Fe, Co, and Ni. The quantitative differences between the approximations allow us to quantify the effects of orbital polarizations on $⟨{L}_{iensuremath{delta}}⟩$ and $mathrm{ensuremath{Delta}}{E}_{ensuremath{delta}ensuremath{gamma}}$. One observes that, with an appropriate choice of $B$, the OP ansatz yields a very good agreement with the rigorous orbital dependent calculations. The simplest orbital independent approach underestimates $⟨{L}_{iensuremath{delta}}⟩$ and $mathrm{ensuremath{Delta}}{E}_{ensuremath{delta}ensuremath{gamma}}$ systematically. However, it provides a good qualitative description of the main general trends as a function of dimensionality, local environment, and $d$-band filling. Advantages and limitations of the various approaches are discussed." @default.
• W2015357427 created "2016-06-24" @default.
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• W2015357427 date "2006-07-14" @default.
• W2015357427 modified "2023-10-06" @default.
• W2015357427 title "Orbital polarization effects on the magnetic anisotropy and orbital magnetism of clusters, films, and surfaces: A comparative study within tight-binding theory" @default.
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• W2015357427 doi "https://doi.org/10.1103/physrevb.74.014415" @default.
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