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

Citace:
BOREK, S., BRAUN, J., MINÁR, J., EBERT, H. Ab initio calculation of spin-polarized low-energy electron diffraction pattern for the systems Fe(001) and Fe(001)- p(1x1)O. Physical Review B, 2015, roč. 92, č. 7, s. \´075126-1\´- \´075126-6\´. ISSN: 1098-0121
Druh: ČLÁNEK
Jazyk publikace: eng
Anglický název: Ab initio calculation of spin-polarized low-energy electron diffraction pattern for the systems Fe(001) and Fe(001)- p(1x1)O
Rok vydání: 2015
Autoři: S. Borek , J. Braun , Doc.Dr. Jan Minár , H. Ebert
Abstrakt EN: 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.
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