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Spin-Polarized Relativistic Band Structure Calculations for Dilute and Concentrated Disordered Alloys

Published online by Cambridge University Press:  25 February 2011

H. Ebert  and
H. Akai
H. Ebert
Affiliation:
Siemens AG, Central Research Laboratories, ZFE BT MR 11, Postfach 3220, D-8520 Erlangen, FRG
H. Akai
Affiliation:
Department of Physics, Nara Medical University Kashihara, Nara 634, Japan
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Abstract

Applications of the spin-polarized relativistic version of multiple scattering theory (SPRKKR) to study the electronic properties of dilute and concentrated disordered alloys are presented. This approach, developed recently, allows to investigate magnetic systems containing heavy elements and also gives access to a detailed discussion of phenomena, which are linked to the simultanous presence of spin-polarisation and spin-orbit coupling. This is demonstrated by discussing the hyperfine properties of 5d-transition metals dissolved substitutionally in Fe, where pronounced relativistic effects could be found. In addition the magnetic X-ray dichroism (MXD), denoting the difference in absorption of left and right circularly polarized radiation, is studied for these dilute alloys.

To be able to deal also with concentrated alloys, we have combined the Coherent Potential Approximation (CPA) alloy theory with the SPRKKR-formalism. Results for the spin-orbit induced orbital contributions to the magnetic moments as well as the MXD in FexCol-x and CoxPtl-x clearly show that remarkable relativistic effects are present even for relatively light elements.

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