Electronic structure of the actinide-Rh3 systems and the 5f localization in UPd3

Olle Eriksson, Börje Johansson, M. S. S. Brooks, and H. L. Skriver
Phys. Rev. B 40, 9508 – Published 15 November 1989
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Abstract

We present electronic-structure calculations for the isostructural (AuCu3-structure) series of intermetallic compounds ARh3 (A=Ac, Th, Pa, U, Np, Pu, Am, and Cm). The calculations were performed using both the scalar relativistic and the fully relativistic linear muffin-tin orbital (LMTO) method. Calculated cohesive and magnetic properties are compared with available experimental data. The onset of magnetism is discussed by means of a relativistic Stoner theory. The influence of the ligand states on the uranium 5f electrons is studied for the UM3 (M=Mo, Tc, Ru, Rh, Pd, and Ag) series of compounds. The localization of the 5f electrons in UPd3 as opposed to the itinerant 5f behavior for the earlier compounds (UMo3, UTc3 , URu3, and URh3) is explained in terms of the variation of the hybridization between 5f and ligand 4d states through the series.

  • Received 4 April 1989

DOI:https://doi.org/10.1103/PhysRevB.40.9508

©1989 American Physical Society

Authors & Affiliations

Olle Eriksson and Börje Johansson

  • Condensed Matter Theory Group, Institute of Physics, University of Uppsala, P.O. Box 530, S-751 21 Uppsala, Sweden

M. S. S. Brooks

  • European Institute for Transuranium Elements, Commission of the European Communities, Joint Research Centre, P.O. Box 2340, D-7500 Karlsruhe, Federal Republic of Germany
  • Condensed Matter Theory Group, Institute of Physics, University of Uppsala, P.O. Box 530, S-751 21 Uppsala, Sweden

H. L. Skriver

  • Laboratory of Applied Physics, Technical University of Denmark, DK-2800 Lyngby, Denmark

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Vol. 40, Iss. 14 — 15 November 1989

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