Magnetism of Gadolinium: A First-Principles Perspective

Oroszlány, László and Deák, András and Simon, Eszter and Khmelevskyi, S. and Szunyogh, László (2015) Magnetism of Gadolinium: A First-Principles Perspective. PHYSICAL REVIEW LETTERS, 115 (9). ISSN 0031-9007

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Abstract

By calculating the spectral density of states in the ferromagnetic ground state and in the high temperature paramagnetic phase we provide the first concise study of finite temperature effects 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 state we find vanishing spin splitting of the conduction band, but finite local spin moments both in bulk and at the surface. We clearly demonstrate that the formation of these local spin moments in the conduction band is due to the asymmetry of the density of states in the two spin channels, suggesting a complex, non-Stoner behavior. We, therefore, suggest that the vanishing or nearly vanishing spin splitting of spectral features cannot be used as an indicator for Stoner-like magnetism. © 2015 American Physical Society.

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