Theory Department
Max Planck Institute of Microstructure Physics
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Henk, J., Ernst, A., Saha, K. K., Bruno, P.

Computing conductances of tunnel junctions by the Korringa-Kohn-Rostoker method: Formulation and test of a Green function approach
Journal of Physics: Condensed Matter 18, (8),pp 2601-2614 (2006)
An approach to computing conductances of tunnel junctions within the framework of the Landauer-Büttiker theory for electronic transport is introduced and formulated for the Korringa-Kohn-Rostoker (KKR) method for electronic-structure calculations. After a general introduction to the idea behind the approach, tests and comparisons with other methods, namely a 'transmission of Bloch-waves' approach and an approach based on the Kubo-Greenwood formula for the conductivity tensor, reveal a high accuracy and robustness of the proposed method, thus proving its suitability for state-of-the-art computations of spin-dependent ballistic transport. Based on Green functions, it is flexible and can easily be implemented in present KKR computer codes.

TH-2006-08