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Complex band structure with ultrasoft pseudopotentials: fcc Ni and Ni nanowire

Smogunov A.
•
Dal Corso, Andrea
•
Tosatti, Erio
2003
  • journal article

Periodico
SURFACE SCIENCE
Abstract
We generalize to magnetic transition metals the approach proposed by Choi and Ihm for calculating the complex band structure of periodic systems, a key ingredient for future calculations of conductivity of an open quantum system within the Landauer-Buttiker theory. The method is implemented with ultrasoft pseudopotentials and plane wave basis set in a DFT-LSDA ab initio scheme. As a first example, we present the complex band structure of bulk fcc Ni (which constitutes the tips of a Ni nanocontact) and monatomic Ni wire (the junction between two tips). Based on our results, we anticipate some features of the spin-dependent conductance in a Ni nanocontact.
DOI
10.1016/S0039-6028(03)00453-9
WOS
WOS:000183705900094
Archivio
http://hdl.handle.net/20.500.11767/11407
info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-0038183910
http://dx.doi.org/10.1016/S0039-6028(03)00453-9
https://arxiv.org/abs/cond-mat/0302100
Diritti
closed access
Soggetti
  • Chains

  • Nanowires

  • Density functional ca...

  • Atomic contacts

  • Conducivity

  • Surface electronic ph...

  • Settore FIS/03 - Fisi...

Web of Science© citazioni
22
Data di acquisizione
Mar 26, 2024
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