A KKR Green function formalism for ballistic transport

Details A KKR Green function formalism for ballistic transport A KKR Green function formalism for ballistic transport

2003-06-24

arxiv.org/abs/cond-mat/0306604v1

Phys. Rev. B 69, 125104 (2004)

Physics

Condensed Matter

Materials Science

15 pages

Scientific paper

10.1103/PhysRevB.69.125104

We develop a method for the calculation of ballistic transport from first principles. The multiple scattering screened Korringa-Kohn-Rostoker (KKR) method is combined with a Green's function formulation of the Landauer approach for the ballistic transport. We obtain an efficient O(N) algorithm for the calculation of ballistic conductance through a scattering region connected to semi-infinite crystalline leads. In particular we generalize the results of Baranger and Stone in the case of Bloch wave boundary conditions and we discuss relevant properties of the S-matrix. We consider the implications on the application of the formalism in conjunction with a cellular multiple scattering description of the electronic structure, and demonstrate the convergence properties concerning the angular momentum expansions.

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