4.4 Article Proceedings Paper

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

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SURFACE SCIENCE
卷 532, 期 -, 页码 549-555

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DOI: 10.1016/S0039-6028(03)00453-9

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density functional calculations; conductivity; surface electronic phenomena (work function; surface potential, surface, states, etc.); nickel

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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. (C) 2003 Elsevier Science B.V. All rights reserved.

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