First-principles scattering matrices for spin transport

Xia, K. and Zwierzycki, M. and Talanana, M. and Bauer, G.E.W. and Kelly, P.J. (2006) First-principles scattering matrices for spin transport. Physical Review B: Condensed matter and materials physics, 73 (6). 064420. ISSN 1098-0121

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Abstract:	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.
Item Type:	Article
Copyright:	© 2006 The American Physical Society
Faculty:	Science and Technology (TNW)
Research Group:	Computational Materials Science (CMS)
Link to this item:	http://purl.utwente.nl/publications/55317
Official URL:	http://dx.doi.org/10.1103/PhysRevB.73.064420
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