A KKR Green function formalism for ballistic transport

TL;DR

This paper presents a first-principles method combining KKR and Green's functions to efficiently calculate ballistic conductance in nanostructures, generalizing previous approaches and analyzing convergence properties.

Contribution

It introduces an efficient O(N) algorithm for ballistic transport calculation using a generalized KKR Green's function formalism with Bloch boundary conditions.

Findings

Developed an efficient O(N) algorithm for ballistic conductance

Generalized the Landauer approach with Bloch wave boundary conditions

Analyzed convergence properties of angular momentum expansions

Abstract

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.