Ab initio Green-function formulation of the transfer matrix: Application to complex band structures
Autor(en): | Wortmann, D Ishida, H Blugel, S |
Stichwörter: | 1ST-PRINCIPLES CALCULATION; CONDUCTANCE; ELECTRONIC-STRUCTURE; MAGNETIC MULTILAYERS; MAGNETORESISTANCE; Materials Science; Materials Science, Multidisciplinary; Physics; Physics, Applied; Physics, Condensed Matter; PLANE-WAVE METHOD; RESISTANCE; STATES; TRANSMISSION; TRANSPORT-PROPERTIES | Erscheinungsdatum: | 2002 | Herausgeber: | AMER PHYSICAL SOC | Journal: | PHYSICAL REVIEW B | Volumen: | 65 | Ausgabe: | 16 | Zusammenfassung: | 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. |
ISSN: | 10980121 | DOI: | 10.1103/PhysRevB.65.165103 |
Zur Langanzeige
Seitenaufrufe
1
Letzte Woche
0
0
Letzter Monat
0
0
geprüft am 15.05.2024