Orbital eigenchannel analysis for ab-initio quantum transport calculations

David Jacob; J. J. Palacios

doi:10.1103/physrevb.73.075429

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arXiv · cond-mat/0510696

Orbital eigenchannel analysis for ab-initio quantum transport calculations

David Jacob·J. J. Palacios

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Abstract

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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David Jacob, J. J. Palacios. 2006-02-17. Orbital eigenchannel analysis for ab-initio quantum transport calculations. https://doi.org/10.1103/physrevb.73.075429

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