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Spin-polarized electronic surface states of Re(0001): an ab-initio investigation

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 نشر من قبل Andrea Urru
 تاريخ النشر 2019
  مجال البحث فيزياء
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We study the electronic structure of the Re(0001) surface by means of ab-initio techniques based on the Fully Relativistic (FR) Density Functional Theory (DFT) and the Projector Augmented-Wave (PAW) method. We identify the main surface states and resonances and study in detail their energy dispersion along the main symmetry lines of the SBZ. Moreover, we discuss the effect of spin-orbit coupling on the energy splittings and the spin-polarization of the main surface states and resonances. Whenever possible, we compare the results with previously studied heavy metals surfaces. We find empty resonances, located below a gap similar to the L-gap of the (111) fcc surfaces, that have a downward dispersion and cross the Fermi level, similarly to the recently studied Os(0001) surface. Their spin polarization at the Fermi level is similar to that predicted by the Rashba model, but the usual level crossing at $bar{Gamma}$ is not found with our slab thickness. Moreover, for selected states, we follow the spin polarization along the high symmetry lines, discussing its behavior with respect to ${bf k}_{parallel}$, the wave-vector parallel to the surface.



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We analyze the electronic structure of the Os(0001) surface by means of first-principle calculations based on Fully Relativistic (FR) Density Functional Theory (DFT) and a Projector Augmented-Wave (PAW) approach. We investigate surface states and res onances analyzing their spin-orbit induced energy splitting and their spin polarization. The results are compared with previously studied surfaces Ir(111), Pt(111), and Au(111). We do not find any surface state in the gap similar to the L-gap of the (111) fcc surfaces, but find Rashba split resonances that cross the Fermi level and, as in the recently studied Ir(111) surface, have a characteristic downward dispersion. Moreover, for some selected surface states we study the spin polarization with respect to ${bf k}_{parallel}$, the wave-vector parallel to the surface. In some cases, such as the Rashba split resonances, the spin polarization shows a smooth behavior with slow rotations, in others the rotation is faster, due to mixing and anti-crossing of the states.
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