Ab initio studies of electric transport in terms of the real space Kubo-Greenwood equation

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Abstract

We propose a method suitable to describe electrical transport properties of nanostructures. In this approach a Green's function embedding technique based on the fully relativistic spin-polarized Korringa-Kohn-Rostoker method and the coherent potential approximation is combined with a real-space formulation of the Kubo-Greenwood equation. We present calculations for the Ag(100) surface, Ag bulk, two types of CuPt bulk alloys in the "large cluster" limit as well as finite Fe and Co chains embedded into the surface layer of Ag(100) in order to illustrate the reliability and applicability of this approach.

Original languageEnglish
Article number174404
Pages (from-to)1744041-1744047
Number of pages7
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume67
Issue number17
Publication statusPublished - May 2003

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embedding
surface layers
Green's functions
transport properties
formulations
approximation
Green's function
Transport properties
Nanostructures

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Ab initio studies of electric transport in terms of the real space Kubo-Greenwood equation. / Palotás, K.; Lazarovits, B.; Szunyogh, L.; Weinberger, P.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 67, No. 17, 174404, 05.2003, p. 1744041-1744047.

Research output: Contribution to journalArticle

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