Orbital eigenchannel analysis for ab-initio quantum transport calculations

Details Orbital eigenchannel analysis for ab-initio quantum transport calculations Orbital eigenchannel analysis for ab-initio quantum transport calculations

2005-10-26

arxiv.org/abs/cond-mat/0510696v2

Phys. Rev. B 73, 075429 (2006)

Physics

Condensed Matter

Mesoscale and Nanoscale Physics

5 pages, 5 figurs; replaced with final version, introduction revised; to be published in PRB

Scientific paper

10.1103/PhysRevB.73.075429

We 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.

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