This title appears in the Scientific Report :
2004
Please use the identifier:
http://hdl.handle.net/2128/1571 in citations.
Please use the identifier: http://dx.doi.org/10.1103/PhysRevB.69.125104 in citations.
Korringa-Kohn-Rostoker Green-function formalism for ballistic transport
Korringa-Kohn-Rostoker Green-function formalism for ballistic transport
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...
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Personal Name(s): | Mavropoulos, Ph. |
---|---|
Papanikolaou, N. / Dederichs, P. H. | |
Contributing Institute: |
Center of Nanoelectronic Systems for Information Technology; CNI Theorie III; IFF-TH-III |
Published in: | Physical Review B Physical review / B, 69 69 (2004 2004) 12 12, S. 125104 125104 |
Imprint: |
College Park, Md.
APS
2004
|
Physical Description: |
125104 |
DOI: |
10.1103/PhysRevB.69.125104 |
Document Type: |
Journal Article |
Research Program: |
Kondensierte Materie |
Series Title: |
Physical Review B
69 |
Subject (ZB): | |
Link: |
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Publikationsportal JuSER |
Please use the identifier: http://dx.doi.org/10.1103/PhysRevB.69.125104 in citations.
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. |