Correlation effects and electronic structure of Gd@C60

We have investigated the electronic structure of Gd@C60 using ab initio calculations, photoemission and resonant photoemission (constant initial state spectroscopy). In comparing our calculations based on the local spin density approximation and the Hubbard model description with the observed photoe...

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Bibliographic Details
Published in:Journal of physics. Condensed matter 2007-02, Vol.19 (8), p.082201-082201 (6)
Main Authors: Sabirianov, R F, Mei, W N, Lu, Jing, Gao, Y, Zeng, X C, Bolskar, R D, Jeppson, P, Wu, Ning, Caruso, A N, Dowben, P A
Format: Article
Language:English
Subjects:
Clean metal, semiconductor, and insulator surfaces
Condensed matter: electronic structure, electrical, magnetic, and optical properties
Electron and ion emission by liquids and solids
impact phenomena
Electron density of states and band structure of crystalline solids
Electron states
Exact sciences and technology
Fullerenes and related materials
intercalation compounds
Photoemission and photoelectron spectra
Physics
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Summary:We have investigated the electronic structure of Gd@C60 using ab initio calculations, photoemission and resonant photoemission (constant initial state spectroscopy). In comparing our calculations based on the local spin density approximation and the Hubbard model description with the observed photoemission spectra, we conclude that Gd 4f states exhibit enhanced correlation energies. These correlation energies have values larger than those normally observed in metallic gadolinium and gadolinium compounds. We attributed the enhanced correlation to the diminished screening of the encapsulated Gd. Both calculation and experiment confirm a strong hybridization between the valence states of Gd and the C 2p states of the fullerene cage.
ISSN:0953-8984
1361-648X
DOI:10.1088/0953-8984/19/8/082201