This title appears in the Scientific Report :
2002
Please use the identifier:
http://dx.doi.org/10.1103/PhysRevB.65.165103 in citations.
Please use the identifier: http://hdl.handle.net/2128/1325 in citations.
An ab initio Green-function formulation of the transfer matrix : application to complex bandstructures
An ab initio Green-function formulation of the transfer matrix : application to complex bandstructures
A method for the first-principles calculation of the transfer matrix is presented. The method is based on a Green-function formulation and allows one to relate the wave functions and their derivatives on boundaries at opposite sides of a film or junction of finite thickness. Both the underlying theo...
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Personal Name(s): | Wortmann, D. |
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Ishida, H. / Blügel, S. | |
Contributing Institute: |
Elektronische Eigenschaften; IFF-IEE Theorie I; IFF-TH-I |
Published in: | Physical Review B Physical review / B, 65 65 (2002 2002) 16 16, S. 165103 165103 |
Imprint: |
College Park, Md.
APS
2002
|
Physical Description: |
165103 |
DOI: |
10.1103/PhysRevB.65.165103 |
Document Type: |
Journal Article |
Research Program: |
Kondensierte Materie |
Series Title: |
Physical Review B
65 |
Subject (ZB): | |
Link: |
OpenAccess |
Publikationsportal JuSER |
Please use the identifier: http://hdl.handle.net/2128/1325 in citations.
A method for the first-principles calculation of the transfer matrix is presented. The method is based on a Green-function formulation and allows one to relate the wave functions and their derivatives on boundaries at opposite sides of a film or junction of finite thickness. Both the underlying theory and an actual implementation in the full-potential linearized augmented plane wave method are described. Currently the embedding method is used to evaluate the Green-function matrix elements and in turn we show that the transfer matrix can be used to construct the embedding potential. Some possible applications of the transfer-matrix method such as the calculations of the complex band structure or the calculation of the transmission and reflection coefficients for ballistic transport are discussed. As a first example, complex band structures of Cu, Fe, and Si are presented. |