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Influence of the spin-orbit coupling in the structural and electronic properties of Ir chains

Influence of the spin-orbit coupling in the structural and electronic properties of Ir chains. V í ctor M. Garc í a Su á rez 1 , Lucas Fern ádez-Seivane 2 , Colin J. Lambert 1 and Jaime Ferrer 2 1 Physics Department, Lancaster University 2 Departamento de F ísica, Universidad de Oviedo.

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Influence of the spin-orbit coupling in the structural and electronic properties of Ir chains

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  1. Influence of the spin-orbit coupling in the structural and electronic properties of Ir chains Víctor M. García Suárez1, Lucas Fernádez-Seivane2, Colin J. Lambert1 and Jaime Ferrer2 1Physics Department, Lancaster University 2Departamento de Física, Universidad de Oviedo

  2. Simulations of monoatomic chains - Ab initio method - Au, Pt and Ir chains Infinite iridium chains - Structural and electronic properties - Transport properties

  3. Simulations of monoatomic chains

  4. Simulations of monoatomic chains Smeagol (DFT Hamiltonian from SIESTA) - Scattering problem - Density matrix and transmission

  5. Monoatomic chains - Conductance in the last plateau between 2.2 and 0.9 G0 - Oscillations with negative slope (Pt & Ir) - Distance between peaks: ~ 2.3 Å Simulations of monoatomic chains Smit et al. PRL 91, 076805 (2003)

  6. Infinite chains - Local zigzag minimum - N. of channels halved in the zigzag case compared to the linear case Simulations of monoatomic chains Zigzag Linear PRL 95, 256804 (2005)

  7. Infinite iridium chains

  8. Infinite iridium chains Structural configurations: linear, zigzag and ladder linear zigzag ladder

  9. Infinite iridium chains Magnetic configurations: high and low spin

  10. Infinite iridium chains Different spin orientations depending on dz Spin-orbit coupling effects 90, 00 00, 00 90, 90

  11. Infinite iridium chains The magnetic modulus also changes

  12. Infinite iridium chains Transmission channels in the spin-polarized case

  13. Infinite iridium chains Transmission channels with spin-orbit - Linear chains

  14. Infinite iridium chains Transmission channels with spin-orbit - Linear vs zigzag chains in the linear regime

  15. Infinite iridium chains Transmission channels with spin-orbit - Zigzag chains

  16. Infinite iridium chains Band structure

  17. Infinite iridium chains Transmission channels in zigzag chains Spin polarized vs spin-orbit

  18. Conclusions - Zigzag and ladder chains are more stable than linear chains - Different magnetic configurations as a consequence of the spin-orbit coupling - The inclusion of the spin-orbit alters dramatically the number of channels

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