Orbital eigenchannel analysis for ab initio quantum transport calculations

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David Jacob and J. J. Palacios
Departamento de Física Aplicada and Instituto Universitario de Materiales de Alicante (IUMA), Universidad de Alicante, 03690 San Vicente del Raspeig, Spain

Received 26 October 2005; revised 23 December 2005; published 23 February 2006

Weshow how to extract the orbital contribution to the transporteigenchannels from a first-principles quantum transport calculation in a nanoscopicconductor. This is achieved by calculating and diagonalizing the first-principlestransmission matrix reduced to selected scattering cross sections. As anexample, the orbital nature of the eigenchannels in the caseof Ni nanocontacts is explored, stressing the difficulties inherent tothe use of nonorthogonal basis sets.

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 73.63.-b Electronic transport in nanoscale materials and structures 73.63.Rt Nanoscale contacts (electronic transport) 75.47.Jn Ballistic magnetoresistance YEAR: 2006
KEYWORDS:	ab initio calculations, eigenvalues and eigenfunctions, mesoscopic systems, nanocontacts

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N. D. Lang, Phys. Rev. B 52, 5335 (1995);

ibid. 51, 5278 (1995)

Phys. Rev. Lett. 86, 288 (2001)

Phys. Rev. B 58, 13138 (1998)

ibid. 62, 8430 (2000)

P. S. Damle, A. W. Ghosh, and S. Datta, Phys. Rev. B 64, 201403(R) (2001);

ibid. 63, 245407 (2001)

ibid. 64, 115411 (2001)

ibid. 66, 035322 (2002)

ibid. 65, 165401 (2002)

ibid. 68, 115406 (2003)

Phys. Rev. Lett. 91, 146801 (2003)

Phys. Rev. B 72, 045437 (2005)

J. A. Torres and J. J. Sáenz, Phys. Rev. Lett. 77, 2245 (1996);

Phys. Rev. B 60, 17064 (1999)

J. C. Cuevas, A. L. Yeyati, and A. Martín-Rodero, Phys. Rev. Lett. 80, 1066 (1998).
P. A. Khomyakov, G. Brocks, V. Karpan, M. Zwierzycki, and P. J. Kelly, Phys. Rev. B 72, 035450 (2005).
M. Brandbyge, M. R. Sörensen, and K. W. Jacobsen, Phys. Rev. B 56, 14956 (1997).
D. Jacob, J. Fernández-Rossier, and J. J. Palacios, Phys. Rev. B 71, 220403(R) (2005).
K. S. Thygesen and K. W. Jacobsen, Phys. Rev. Lett. 94, 036807 (2005).
N. García, M. Munoz, and Y. W. Zhao, Phys. Rev. Lett. 82, 2923 (1999);