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 University2Departamento de Física, Universidad de Oviedo
Simulations of monoatomic chains
- Ab initio method
- Au, Pt and Ir chains
Infinite iridium chains
- Structural and electronic properties
- Transport properties
Simulations of monoatomic chains
Smeagol (DFT Hamiltonian from SIESTA)
- Scattering problem
- Density matrix and transmission
LH RH
LMV MRV
MH
EEEfErGr F )d(),(ˆIm1
)(ˆ
)](ˆˆˆˆ[tr)( EGGET LR
Simulations of monoatomic chains
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 ÅSmit et al. PRL 91, 076805 (2003)
Simulations of monoatomic chains
Infinite chains
- Local zigzag
minimum
- N. of channels
halved in the
zigzag case
compared to
the linear case
Zigzag Linear
PRL 95, 256804 (2005)
Simulations of monoatomic chains
Infinite iridium chains
Infinite iridium chainsStructural configurations:
linear, zigzag and ladder
ladder
linear
zigzag
Infinite iridium chainsMagnetic configurations:
high and low spin
Infinite iridium chainsSpin-orbit coupling effects
Different spin orientations
depending on dz
90, 00
90, 9000, 00
Infinite iridium chainsThe magnetic modulus also changes
Infinite iridium chainsTransmission channels in the
spin-polarized case
Infinite iridium chainsTransmission channels with spin-orbit
- Linear chains
Infinite iridium chainsTransmission channels with spin-orbit
- Linear vs zigzag chains in the linear regime
Infinite iridium chainsTransmission channels with spin-orbit
- Zigzag chains
Infinite iridium chainsBand structure
Infinite iridium chainsTransmission channels in zigzag chains
Spin polarized vs spin-orbit
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
