Electronic properties of transuranium compounds with HoCoGa5-type tetragonal crystal structure

Details Electronic properties of transuranium compounds with HoCoGa5-type tetragonal crystal structure Electronic properties of transuranium compounds with HoCoGa5-type tetragonal crystal structure

Feb 2006

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2006njph....8...24m&link_type=abstract

New Journal of Physics, Volume 8, Issue 2, pp. 24 (2006).

Physics

9

Scientific paper

By using a relativistic linear augmented-plane-wave method with the one-electron potential in the local-density approximation, we investigate energy-band structures and the Fermi surfaces of transuranium compounds NpTGa5, PuTGa5 and AmCoGa5 with transition metal atoms T. It is found that the energy bands in the vicinity of the Fermi level are mainly due to the large hybridization between 5f and Ga 4p electrons. For PuTGa5, we observe several cylindrical sheets of Fermi surfaces with large volume for T = Co, Rh and Ir. The de Haas van Alphen (dHvA) frequencies are theoretically estimated for PuCoGa5. It is also found that the Fermi surfaces of NpFeGa5, NpCoGa5 and NpNiGa5 are similar to those of UCoGa5, UNiGa5 and PuCoGa5, respectively, except for small details. For AmCoGa5, the Fermi surfaces are found to consist of large cylindrical electron sheets and small closed hole sheets, similar to PuCoGa5. The similarity is basically understood by the change of electron numbers inside the Fermi surfaces on the basis of a rigid-band picture. We compare our theoretical Fermi surfaces with the experimental results on NpTGa5.

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