2003/06/24 by Phivos Mavropoulos, Ph. Mavropoulos, N. Papanikolaou +2 · 51 citations
Engineering · Physics and Astronomy · #Angular momentum #Ballistic conduction #Coherent potential approximation #Condensed matter physics #Electron #Electronic structure #Formalism (music) #Molecular Junctions and Nanostructures #Physics #Quantum and electron transport phenomena #Quantum mechanics #Scattering #Semiconductor Quantum Structures and Devices #cond-mat.mtrl-sci
paper · pdf · doi:10.1103/physrevb.69.125104
published in Physical Review B 69(12) (American Physical Society) · 15 pages
arxiv created 2003/06/24 · openalex publication_date 2004/03/17 · arxiv updated 2009/11/30 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
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-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.