First-principles scattering matrices for spin transport

K. Xia, M. Zwierzycki, M. Talanana, G.E.W. Bauer, Paul J. Kelly

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Details are presented of an efficient formalism for calculating transmission and reflection matrices from first principles in layered materials. Within the framework of spin density functional theory and using tight-binding muffin-tin orbitals, scattering matrices are determined by matching the wave functions at the boundaries between leads which support well-defined scattering states, and the scattering region. The calculation scales linearly with the number of principal layers N in the scattering region and as the cube of the number of atoms H in the lateral supercell. For metallic systems for which the required Brillouin zone sampling decreases as H increases, the final scaling goes as H2N. In practice, the efficient basis set allows scattering regions for which H2N -10 6 to be handled. The method is illustrated for Co/Cu multilayers and single interfaces using large lateral supercells (up to 20 x 20) to model interface disorder. Because the scattering states are explicitly found, "channel decomposition" of the interface scattering for clean and disordered interfaces can be performed.
Original languageUndefined
Pages (from-to)064420/1-064420/21
Number of pages21
JournalPhysical review B: Condensed matter and materials physics
Issue number6
Publication statusPublished - 2006


  • METIS-230709
  • IR-55317

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