Electronic Structure Calculations of Electronic and Structural Properties of Plutonium 115 Compounds


The 5f electronic states in elemental Pu and Pu compounds exhibit elements of both itinerant and localized behavior. Several first-principles calculations have been presented to describe this balance, differing in the manner in which electron correlation is included in the calculation. This paper describes a calculations performed with the Mixed Level Model (MLM), presenting calculated results for the two Pu compounds, PuRhGa5 and PuCoGa5. The MLM results are compared with other calculations and the differences discussed.

This is a preview of subscription content, access via your institution.


  1. 1.

    P. Söderlind, O. Eriksson, B. Johansson, J. M. Wills, and A. M. Boring, Nature 374, 524 (1995).

    Article  Google Scholar 

  2. 2.

    J. M. Wills and Olle Eriksson, Phys. Rev. B 45, 13879 (1992).

    CAS  Article  Google Scholar 

  3. 3.

    H. L. Skiver, O. K. Andersen and B. Johansson, Phys. Rev. Lett. 41, 42 (1978).

    Article  Google Scholar 

  4. 4.

    P. Söderlind and B. Sadigh, Phys. Rev. Lett. 92, 185702 (2004).

    Article  Google Scholar 

  5. 5.

    O. Eriksson, M.S.S. Brooks, and B. Johansson, Phys. Review B 41, 7311 (1990).

    CAS  Article  Google Scholar 

  6. 6.

    V.I. Anisimov, F. Aryasetiawan, and A.I. Lichtenstein, J. Phys.: Condens. Matter 9, 767(1997).

    CAS  Google Scholar 

  7. 7.

    A. Svane, Phys. Rev. B 53, 4275(1996);

    CAS  Article  Google Scholar 

  8. #

    S.V. Beiden, W.M. Temmerman, Z Szotek, and G.A. Gehring, Phys. Rev. Lett. 79, 3970 (1997).

    CAS  Article  Google Scholar 

  9. 8.

    S.Y. Savrasov, G Kotliar, and E. Abrahams, Nature 410, 793(2001).

    CAS  Article  Google Scholar 

  10. 9.

    O. Eriksson, J.D. Becker, A.V. Balatsky, and J.M. Wills, Journal of Alloys and Compounds 287, 1(1999)

    CAS  Article  Google Scholar 

  11. 10.

    J. M. Wills, O. Eriksson, M. Alouani, and D. L. Price, in “Electronic Structure and Physical Properties of Solids: The Uses of the LMTO Methods”, edited by H. Dreysse (Springer-Verlag, Berlin, 2000) pp. 148–167.

    Google Scholar 

  12. 11.

    L. J. Nugent, J. Inorg. Nuc. Chem. 32, 3485 (1970).

    CAS  Article  Google Scholar 

  13. 12.

    M. S. S. Brooks, B. Johansson, and H. L. Skriver, in “Handbook on the Physics and Chemistry of the Actinides”, Vol. 1, ed. by A. J. Freeman and G. H. Lander, North-Holland, N.Y., pp. 153–269.

  14. 13.

    G. Zwicknagl and P. Fulde, J. Phys.: Condens. Matter 15, S1911 (2003).

    CAS  Google Scholar 

  15. 14.

    J. L. Sarrao, L. A. Morales, J. D. Thompson, B. L. Scott, G. R. Stewart, F. Wastin, J. Rebizant, P. Boulet, E. Colineau, and G. H. Lander, Nature (London) 420, 297 (2002).

    CAS  Article  Google Scholar 

  16. 15.

    F. Wastin, P. Boulet, J. Rebizant, E. Colineau, and G. H. Lander, J. Phys.: Condens. Matter 15 S2279 (2003).

    CAS  Google Scholar 

  17. 16.

    I. Opahle, S. Elgazzar, K. Koepernik, and P. M. Oppeneer, Phys. Rev. B 70, 104504 (2004).

    Article  Google Scholar 

  18. 17.

    P. Söderlind, Phys. Rev. B 70, 094515 (2004).

    Article  Google Scholar 

  19. 18.

    J.J. Joyce, et al., Phys. Rev. Lett. 91, 176401 (2003).

    CAS  Article  Google Scholar 

Download references

Author information



Corresponding author

Correspondence to J. M. Wills.

Rights and permissions

Reprints and Permissions

About this article

Cite this article

Wills, J.M., Lizarraga, R., Joyce, J.J. et al. Electronic Structure Calculations of Electronic and Structural Properties of Plutonium 115 Compounds. MRS Online Proceedings Library 893, 8930201 (2005). https://doi.org/10.1557/PROC-0893-JJ02-01

Download citation