Band-theoretical prediction of magnetic anisotropy in uranium monochalcogenides

Details Band-theoretical prediction of magnetic anisotropy in uranium monochalcogenides Band-theoretical prediction of magnetic anisotropy in uranium monochalcogenides

2000-02-03

arxiv.org/abs/cond-mat/0002044v1

Physics

Condensed Matter

Materials Science

4 pages, 5 figures

Scientific paper

10.1103/PhysRevB.62.11747

Magnetic anisotropy of uranium monochalcogenides, US, USe and UTe, is studied by means of fully-relativistic spin-polarized band structure calculations within the local spin-density approximation. It is found that the size of the magnetic anisotropy is fairly large (about 10 meV/unit formula), which is comparable with experiment. This strong anisotropy is discussed in view of a pseudo-gap formation, of which crucial ingredients are the exchange splitting of U 5f states and their hybridization with chalcogen p states (f-p hybridization). An anomalous trend in the anisotropy is found in the series (US>>USe

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