| 1. |
- Elgazzar, Saad, et al.
(author)
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Ab initio computational and experimental investigation of the electronic structure of actinide 218 materials
- 2010
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In: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 81:23, s. 235117-
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Journal article (peer-reviewed)abstract
- We report a comprehensive investigation of the electronic structure and magnetic properties of actinide 218 compounds, which crystallize in the tetragonal Ho2CoGa8 crystal structure. Specifically, we study experimentally the group of plutonium-based compounds Pu2MGa8 (with M=Rh, Co, and Fe), which are structurally related to the unconventional superconductors PuCoGa5 and PuRhGa5 and are measured to be nonmagnetic and nonsuperconducting down to 2 K, yet displaying relatively high linear specific-heat coefficients of 61 to 133 mJ/mol K-2. We perform density-functional theory based calculations, in which we apply three different approaches to access the tendency of 5f electron localization, the local spin-density approximation (LSDA) LSDA+U, and the 5f open-core approach. For comparison to the above-mentioned compounds we also investigate computationally the plutonium compounds with M=Ir and Pd, the uranium-based compounds U2MGa8 (with M=Co, Fe, Rh, and Ru), as well as Np2CoGa8, and Am2CoGa8. On the basis of ab initio LSDA calculations we optimize the equilibrium lattice parameters and the internal fractional coordinates within the Ho2CoGa8 crystal structure. The obtained lattice parameters are in relatively good agreement with experimental values, when we assume delocalized 5f states for all compounds except Am2CoGa8. We discuss the computed electronic structures and the theoretical Fermi surfaces. For the Pu-218 compounds we find that LSDA calculations, in which the 5f's are treated as delocalized, predict a magnetically ordered ground state, whereas LSDA+U calculations predict a nonmagnetic ground state in accordance with experiment. For the U-218 compounds the LSDA itinerant 5f approach predicts a nonmagnetic ground state, in accordance with available experimental data. For Am2CoGa8 our calculations are consistent with the scenario of localized 5f electrons. We find that, on account of the elongated tetragonal structure, most of the theoretical Fermi surfaces are quasi-two-dimensional.
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| 2. |
- Eckle, M, et al.
(author)
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Electronic structure of UCx films prepared by sputter co-deposition
- 2004
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In: Journal of Nuclear Materials. - : Elsevier BV. - 0022-3115 .- 1873-4820. ; 334:1, s. 1-8
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Journal article (peer-reviewed)abstract
- Thin layers of UCx (x = 0-12) have been prepared by sputter co-deposition of uranium and carbon in an Ar atmosphere. The films were investigated in-situ by ultraviolet and X-ray photoelectron spectroscopy (UPS and XPS, respectively). Special interest was put on the evolution of the electronic structure with the composition of the films, as deduced from the U-4f, C-1s and valence region spectra. With increasing carbon content, three types of carbon species were detected according to C-1s core level line, at 282, 282.6 and 284.5 eV binding energy (BE). They are attributed to the UC, UC2 and graphite phases, respectively. The U-4f core levels do not change strongly with increasing carbon content, showing well-itinerant U-5f electrons. Similarly, valence region spectra show three types of carbon species for different UCx films, which are differentiated by their C-2p signals. A strong hybridisation between C-2p and U-5f states is detected in UC, while the C-2p signal in UC2 appears only weakly hybridised, and for higher carbon contents a pi band characteristic of graphite appears.
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| 3. |
- Eloirdi, R., et al.
(author)
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Dilution effect on the U-5f states : U in an Ag matrix
- 2005
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In: Journal of Alloys and Compounds. - : Elsevier BV. - 0925-8388 .- 1873-4669. ; 386:1-2, s. 70-74
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Journal article (peer-reviewed)abstract
- The electronic structure of U-diluted in an Ag matrix has been studied in situ by ultraviolet and X-ray photoelectron spectroscopy (UPS and XPS, respectively). UxAg100-x thin films (x = 0-100 at.%) were produced by sputter co-deposition in an Ar atmosphere. UPS spectra of the Ag-4d line indicate formation of a homogeneous mixture despite the fact that U and Ag do not form stable alloys. A major goal of this work was to find out whether the dilution of U atoms in an inert matrix with no bonding states induces the localisation of the U-5f states. Both U-4f core level spectra and the U-5f spectra indicate U-5f delocalisation, down to 5 at.% of uranium in UxAg100-x films.
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| 4. |
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| 5. |
- Meresse, Y, et al.
(author)
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X-ray diffraction studies of AuCu3-type neptunium compounds under pressure
- 2000
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In: JOURNAL OF ALLOYS AND COMPOUNDS. - : ELSEVIER SCIENCE SA. - 0925-8388. ; 296:1-2, s. 27-32
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Journal article (peer-reviewed)abstract
- NpX3 (AuCu3-type structure) compounds with X=Al, Ga, Ge, In and Sn were studied up to 50 GPa using the energy dispersive X-ray diffraction (EDXRD) technique. No structural phase transitions were observed for any of the compounds studied up to the highest
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