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The electronic structure of the isostructural AIr(2) systems (A = Th, Pa, U, Np, Pu, and Am) has been obtained by means of the scalar relativistic and fully relativistic linear muffin-tin orbital techniques. Ground-state properties such as lattice constants and onset of magnetic order have been calculated and compared with measured data. The hybridisation between the actinide 5f and the ligand 5d states and the direct 5f wave-function overlap are found to be of comparable importance for the bandwidth of the itinerant 5f states. The anomalous paramagnetism of PuIr(2) can be explained only by fully relativistic treatment.

Additional information

Authors: ERIKSSON O, University of Uppsala, Box 530, S-75121 Uppsala (SE): Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (US);JOHANSSON B, JRC Karlsruhe, Postfach 2340, D-7500 Karlsruhe (DE);BROOKS M S S, Technical University of Denmark, DK-2800 Lyngby (DK);SKRIVER H L,
Bibliographic Reference: Article: Physical Review B, Vol. 39 (1989)
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