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.

Complex band structure with ultrasoft pseudopotentials: fcc Ni and Ni nanowire / Smogunov, A.; Dal Corso, Andrea; Tosatti, Erio. - In: SURFACE SCIENCE. - ISSN 0039-6028. - 532-535:(2003), pp. 549-555. [10.1016/S0039-6028(03)00453-9]

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

Dal Corso, Andrea;Tosatti, Erio
2003-01-01

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.
2003
532-535
549
555
http://dx.doi.org/10.1016/S0039-6028(03)00453-9
https://arxiv.org/abs/cond-mat/0302100
Smogunov, A.; Dal Corso, Andrea; Tosatti, Erio
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/20.500.11767/11407
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