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Electronic and magnetic properties of UPdSn: the itinerant 5f electrons approach

Density functional theory, modified to include spin - orbit coupling and an effective orbital field to simulate Hund's second rule, is applied to investigate the magnetic structure and electronic properties of the compound UPdSn. Our theoretical results are in overall good agreement with experiment. Thus both theory and experiment find the magnetic structure of UPdSn to be noncollinear, the calculated magnetic U-moments being in very good agreement with the measurements. Also, the calculated density of states is found to simulate closely the photoemission spectrum and the very low experimental value of for the specific heat is reproduced reasonably well by the calculated value of . Furthermore, the interconnection of the magnetic structure with the crystal structure is investigated. Here theory and experiment agree concerning the planar noncollinear antiferromagnetic configuration in the orthorhombic crystal structure and for the monoclinically distorted lattice we obtain deviations of the magnetic moments from the plane which, although qualitatively in agreement with the experimentally observed deviations, are smaller than the latter. We carry out a symmetry analysis and show that UPdSn belongs to the class of systems possessing a magnetic structure, the noncollinearity of which is predetermined by symmetry. Conclusions are drawn about the itinerant character of the U 5f electrons.