First-principles scattering matrices for spin transport

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

研究成果: Article査読

92 被引用数 (Scopus)


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 H2 N. In practice, the efficient basis set allows scattering regions for which H2 N∼ 106 to be handled. The method is illustrated for Co Cu multilayers and single interfaces using large lateral supercells (up to 20×20) 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.

ジャーナルPhysical Review B - Condensed Matter and Materials Physics
出版ステータスPublished - 2006

ASJC Scopus subject areas

  • 電子材料、光学材料、および磁性材料
  • 凝縮系物理学


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