Self-consistent electronic structure of 3d-transition-metal impurities in aluminum using the recursion method

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Abstract
For developing an accurate first-principles technique for describing the electronic structure of systems without perfect periodicity, we have performed self-consistent electronic-structure calculations for dilute alloys of 3d-transition-metal impurities in aluminum using the recursion method with the tight-binding linear muffin-tin orbitals (TB-LMTO) Hamiltonian. Using the self-consistent potential at the impurity site, we investigate the changes in the local density of states and the charge transfer between the impurity and the neighboring host atoms. The results are in good agreement with the more accurate Green’s-function–LMTO [Phys. Rev. B 33, 5307 (1986)] results, thereby confirming the accuracy of the present approach.

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