First-principles scattering matrices for spin transport

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K. Xia, M. Zwierzycki, M. Talanana, and P. J. Kelly
Faculty of Science and Technology and MESA+ Institute for Nanotechnology, University of Twente, P.O. Box 217, 7500 AE Enschede, The Netherlands

G. E. W. Bauer
Kavli Institute of NanoScience, Delft University of Technology, Lorentzweg 1, 2628 CJ Delft, The Netherlands

Received 15 August 2005; published 17 February 2006

Detailsare presented of an efficient formalism for calculating transmission andreflection matrices from first principles in layered materials. Within theframework of spin density functional theory and using tight-binding muffin-tinorbitals, scattering matrices are determined by matching the wave functionsat the boundaries between leads which support well-defined scattering states,and the scattering region. The calculation scales linearly with thenumber of principal layers N in the scattering region andas the cube of the number of atoms H inthe lateral supercell. For metallic systems for which the requiredBrillouin zone sampling decreases as H increases, the final scalinggoes as H²N. In practice, the efficient basis set allowsscattering regions for which H²N~10⁶ to be handled. The methodis illustrated for Co/Cu multilayers and single interfaces using largelateral supercells (up to 20×20) to model interface disorder. Becausethe scattering states are explicitly found, "channel decomposition" of theinterface scattering for clean and disordered interfaces can be performed.

URL:	http://link.aps.org/doi/10.1103/PhysRevB.73.064420
DOI:	10.1103/PhysRevB.73.064420
PACS:	75.47.De; 72.10.Bg; 72.25.Ba 75.47.De Giant magnetoresistance 72.10.Bg General formulation of electronic transport theory 72.25.Ba Spin polarized transport in metals YEAR: 2006
KEYWORDS:	copper, cobalt, multilayers, density functional theory, ab initio calculations, tight-binding calculations, Brillouin zones, spin polarised transport, linear muffin-tin orbital method, wave functions, S-matrix theory

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