Self-consistent cluster calculations with correct embedding for<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mn>3</mml:mn><mml:mi>d</mml:mi></mml:math>,<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mn>4</mml:mn><mml:mi>d</mml:mi></mml:math>, and some<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>sp</mml:mi></mml:math>impurities in copper

Abstract

Self-consistent calculations are presented for the electronic structure of $3d$, $4d$, and some $\mathrm{sp}$ impurities in Cu. The calculations are based on density-functional theory in the local-spin-density approximation and on the Korringa-Kohn-Rostoker Green's-function method. The muffin-tin potentials of the impurity and of the neighboring atoms are calculated self-consistently. The use of the proper host Green's functions guarantees the correct embedding of this cluster of 13 muffin-tin potentials in the ideal Cu host. One shell of perturbed neighbor potentials is sufficient for a good description of the electronic properties. While the results considerably improve the previous singlesite calculations, they nevertheless confirm for most impurities the qualitative results obtained in these calculations. Charge-transfer effects are most pronounced for some $4d$ impurities and the vacancy. The magnetic moments of the $3d$ impurities are only slightly changed compared to the single-site calculations.

Keywords

Affiliated Institutions

• Vrije Universiteit Amsterdam NL
• Forschungszentrum Jülich DE
• University of Amsterdam NL

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