Ab initio calculation of spin-polarized low-energy electron diffraction pattern for the systems Fe(001) and Fe(001)- p(1x1)O

作者：Borek Stephan^*; Braun Juergen; Minar Jan; Ebert Hubert

来源：Physical Review B, 2015, 92(7): 075126.

DOI：10.1103/PhysRevB.92.075126

The construction of a multichannel vector spin polarimeter requires the development of a detector type, which works as a spin polarizing mirror with high reflectivity and asymmetry properties to guarantee for a high figure of merit. Technical realizations are found by spin-polarized electron scattering from a surface at low energies. A very promising candidate for such a detector suitable material consists of an oxygen passivated iron surface, as for example a Fe(001)-p(1x1)O surface. We investigate in detail the electronic structure of this adsorbate system and calculate the corresponding spin-polarized low-energy electron scattering. Our theoretical study is based on the fully relativistic SPRKKR method in the framework of density functional theory. Furthermore, we use the local spin-density approximation in combination with dynamical mean field theory to determine the electronic structure of Fe(001)-p(1x1) O and demonstrate that a significant impact of correlation effects occurs in the calculated figure of merit.

• 出版日期2015-8-17