Ab intio calculation of the Transmission Coefficients from a Superlattice electronic structure

Details Ab intio calculation of the Transmission Coefficients from a Superlattice electronic structure Ab intio calculation of the Transmission Coefficients from a Superlattice electronic structure

2000-11-03

arxiv.org/abs/cond-mat/0011059v1

Physics

Condensed Matter

Materials Science

17 pages, 7 figures, submitted to PRB

Scientific paper

10.1103/PhysRevB.63.195403

A new formalism to calculate the transmission coefficient t of electrons from a material L into the same material L through a barrier B is presented. The barrier B is arbitrary and can be metallic, semiconducting or insulating. The important feature of this formalism is that it starts from the electronic structure of a periodic L/B superlattice. The electronic stucture of such a superlattice is calculated selfconsistently within a Screened Korringa-Kohn-Rostoker method. The capability of the new method is demonstrated by means of a free electron model. First results for the transmission of Cu electrons through a Co layer are presented.

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