Forschungszentrum Jülich
in der Helmholtz-Gemeinschaft

Institut für Festkörperforschung (IFF)


A Green-function formulation of the transfer matrix for electronic structure
calculations: First application to complex bandstructures

D. Wortmann,1 G. Bihlmayer,1 H. Ishida,2 and S. Blügel3
1Intitute "Electronic Properties"
2College for Humanities and Sciences, Nihon University, Sakura-josui, Tokyo 156, Japan
3Fachbereich Physik, Universiät 0snabrück, 49069 Osnabrück, Germany

A new method for the first-principles calculation of the transfer matrix is presented. The method is based on a Green-function formulation and allows to relate the wavefunctions and their derivatives on boundaries at opposite sides of a film or junction of finite thickness. Both the underlying theory and an actual implementation in the full-potential linearized augmented planewave (FLAPW) method are described. Applications of the transfer-matrix method include the calculations of the complex bandstructure and the calculation of ballistic electron transport relevant in realistic magnetic multilayers and magnetic tunne1junctions used in spin- and magnetoelectronics.


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Letzte Änderung: 01/03/2002, 11.20
URL: <http://www.fz-juelich.de /iff/report/2001-2002/Abstracts/ieeabst2.shtml>