Phys. Rev. B 73, 075429 (2006) [4 pages]Orbital eigenchannel analysis for ab initio quantum transport calculationsReceived 26 October 2005; revised 23 December 2005; published 23 February 2006 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 nonorthogonal basis sets. © 2006 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.73.075429
DOI:
10.1103/PhysRevB.73.075429
PACS:
73.63.−b, 73.63.Rt, 75.47.Jn
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