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

2003/02/05 by Alexander Smogunov, A. Smogunov, Andrea Dal Corso +3 · 2 citations
Engineering · Physics and Astronomy · #Molecular Junctions and Nanostructures #Quantum and electron transport phenomena #Surface and Thin Film Phenomena #cond-mat.mtrl-sci

paper · pdf · doi:10.1016/s0039-6028(03)00453-9

5 pages, 2 figures, to be published in "Surface Science"

arxiv created 2003/02/05 · openalex publication_date 2003/05/13 · arxiv updated 2009/11/30 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28

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.

Citations

• Self-interaction correction to density-functional approximations for many-electron systems
• Soft self-consistent pseudopotentials in a generalized eigenvalue formalism

Cited by

• Magnetism in Atomic-Size Palladium Contacts and Nanowires
• EfficientDFT+Ucalculations of ballistic electron transport: Application to Au monatomic chains with a CO impurity