| 1. |
- Lebègue, Sebastien, et al.
(författare)
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Multiplet effects in the electronic structure of heavy rare-earth metals
- 2006
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Ingår i: JOURNAL OF PHYSICS-CONDENSED MATTER. - : IOP Publishing. - 0953-8984 .- 1361-648X. ; 18, s. 6329-
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Tidskriftsartikel (refereegranskat)abstract
- The spectroscopic properties of elemental terbium, dysprosium, holmium, and erbium are investigated using first-principles calculations taking into account intra-atomic correlation effects. In order to describe the strongly localized f electrons together with the conduction bands, we have used the multiband Hubbard-I approximation to reproduce the multiplet features present in the experimental spectra. A comparison with available experimental data is made and the overall agreement is found to be good.
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| 2. |
- Lebègue, Sebastien, et al.
(författare)
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Multiplet effects in the electronic structure of light rare-earth metals
- 2006
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Ingår i: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 74:4, s. 045114-
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Tidskriftsartikel (refereegranskat)abstract
- The excited-state properties of the light rare-earth elemental metals praseodymium, neodymium, and samarium are studied within the Hubbard-I formalism. This method describes the multiplets of the rare-earth f shell by an exact diagonalization of the two-body part of the Hamiltonian. Subsequently, the rare-earth ion is embedded in the solid environment by incorporation of the atomic self-energy into a solid Green's function, which is calculated using the local density approximation to density functional theory. After describing the method briefly, a systematic comparison with available photoemission experiments is made, and it is found that all main structures of the experimental spectra are reproduced by the approach, with the exception of the features immediately below the Fermi level which are interpreted as a mark of a mechanism different from an atomiclike multiplet transition.
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| 3. |
- Thunström, P, et al.
(författare)
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Multiplet effects in the electronic structure of intermediate-valence compounds
- 2009
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Ingår i: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 79:16, s. 165104-
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Tidskriftsartikel (refereegranskat)abstract
- We present an implementation of the Hubbard-I approximation based on the exact solution of the atomic many-body problem incorporated in a full-potential linear muffin-tin orbital method of density-functional theory. Comparison between calculated and measured x-ray photoemission spectra reveal a good agreement for intermediate valence systems in open crystal structures such as YbInCu4, SmB6, and YbB12. Spectral features of the unoccupied states of SmB6 are predicted.
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