Magnetism of Gadolinium: A First-Principles Perspective

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Magnetism of Gadolinium: A First-Principles Perspe
2015. 10. 30. 10:15
BME Fizikai Intézet, Elméleti Fizika Tanszék, Budafoki út 8. F-épület, III lépcsőház, szemináriumi szoba
András Deák

We use the relativistic disordered local moment theory combined with
the LSDA+U approach, implemented within the screened
Korringa--Kohn--Rostoker multiple scattering theory, to investigate
the effects of finite temperature on the electronic structure of the
bulk and the surface of gadolinium metal. The variation of calculated
spectral properties of the Fermi surface and the density of states in
the bulk and at the surface are in good agreement with recent
photoemission experiments performed in both ferromagnetic and
paramagnetic phases. In the paramagnetic phase we find vanishing spin
splitting of the conduction band, but finite local spin moments both
in bulk and at the surface. Together with the finite-temperature
behaviour of the local moment below the Curie temperature, our
findings suggest that the local moment of the conduction band does not
arise only due to polarization by the localized 4f states, but rather
there is a more complex interplay between localized and itinerant