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• W2063503552 abstract "Optical and magneto-optical properties of the non-collinear ferromagnet U3P4 are studied theoretically over the broad energy range of 0–12 eV. The calculations are carried out in the framework of the local density functional theory treating the U 5f electrons as itinerant, and the results are compared with available experimental data. For low energies, below 5 eV, the agreement between theory and experiment is good. Above 5 eV, the theoretical optical characteristics exceed substantially the corresponding experimental values. Possible reasons for this difference are discussed. Much attention is devoted to the role played by the 5f electrons for the formation of the optical properties. To do this we determine the electronic structure and optical properties of Th3P4 which, although similar in many respects to U3P4, does not possess occupied 5f states. Our results for Th3P4 are compared with experimental data for Th3P4 and theoretical results for U3P4 in an attempt to relate the differences in the optical characteristics of both compounds to the effect of the U 5f electrons. By means of a model calculation we extract the contribution of the U 5f states to the optical properties of U3P4 and find this contribution to be substantial for energies below E≈3eV. On the basis of good agreement between theory and experiment in this energy range we infer that in U3P4 the U 5f electrons are itinerant. Finally, we discuss the influence of the non-collinearity of the magnetic structure on the optical properties of U3P4." @default.
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• W2063503552 date "1998-10-01" @default.
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• W2063503552 title "Optical properties of U3P4" @default.
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• W2063503552 doi "https://doi.org/10.1016/s0921-4526(98)00391-3" @default.
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