Orbital eigenchannel analysis for ab-initio quantum transport calculations

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dc.creatorJacob, David
dc.creatorPalacios, J. J.
dc.date2005-10-26
dc.date2006-02-17
dc.date.accessioned2026-07-07T06:45:33Z
dc.date.available2026-07-07T06:45:33Z
dc.descriptionWe show how to extract the orbital contribution to the transport eigenchannels from a first-principles quantum transport calculation in a nanoscopic conductor. This is achieved by calculating and diagonalizing the first-principles transmission matrix reduced to selected scattering cross-sections. As an example, the orbital nature of the eigenchannels in the case of Ni nanocontacts is explored, stressing the difficulties inherent to the use of non-orthogonal basis sets and first-principles Hamiltonians.
dc.description5 pages, 5 figurs; replaced with final version, introduction revised; to be published in PRB
dc.identifierhttps://arxiv.org/abs/cond-mat/0510696
dc.identifierhttp://arxiv.org/abs/cond-mat/0510696
dc.identifierPhys. Rev. B 73, 075429 (2006)
dc.identifierdoi:10.1103/PhysRevB.73.075429
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/103071
dc.subjectMesoscale and Nanoscale Physics
dc.subjectMaterials Science
dc.titleOrbital eigenchannel analysis for ab-initio quantum transport calculations
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