Skip to main content
SpringerLink
Log in

Hartree-Fock cluster investigations of electronic structure and nuclear quadrupole interaction in the superionic conductor Li3N

  • Hyperfine Interactions of Probe Atoms in Metals Alloys and Compound Electric Interaction
  • Published:
Hyperfine Interactions Aims and scope Submit manuscript

Abstract

The nuclear quadrupole interactions for7Li and14N nuclei are studied for lithium nitride crystal using the Hartree-Fock cluster procedure to obtain the electronic structure. The influence of the Madelung potential due to the ions outside the cluster was incorporated in a first-principle manner. Our results for the quadrupole coupling constants will be compared with experimental data and the results of a recent band calculation.

This is a preview of subscription content, log in via an institution to check access.

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Similar content being viewed by others

References

  1. K. Differt and R. Messer, J. Phys.C13,717(1980).

    Google Scholar 

  2. P. Bader, P. Heitjans, H. Ackermann, P. Freiländer, F. Fujara, G. Kiese, H.-J. Stöckmann, and C. van der Marel, Hyp. Int.15/16,593(1983).

    Google Scholar 

  3. D. Brinkmann, W. Freudenreich, and J. Roos, Solid State Commun.28,233(1978).

    Google Scholar 

  4. I. Q. Broughton and P. S. Bagus, Phys. Rev.B30,4761(1984).

    Google Scholar 

  5. P. Blaha, K. Schwarz, and P. Herzig, Phys. Rev. Lett.54,1192(1985).

    Google Scholar 

  6. A. Rabenau and H. Schulz, J. Less-Common Met.50,155(1976).

    Google Scholar 

  7. P. Kelires, K. C. Mishra, S. K. Mishra, K. J. Duff, and T. P. Das, Phys. Rev.B32,58(1985) and references therein.

    Google Scholar 

  8. R. E. Watson, Phys. Rev.111,1108(1958).

    Google Scholar 

  9. K. Schwarz and P. Herzig, Solid State Commun.31,825(1979).

    Google Scholar 

  10. S. Huzinaga and Y. Sakai, J. Chem. Phys.50,1371(1969).

    Google Scholar 

  11. R. F. Stewart, J. Chem. Phys.50,2485(1969).

    Google Scholar 

  12. The experimental EFG's for the N, Li(1) and Li(2) are derived from experimental data for the quadrupole coupling constants in Ref. 1 and Q(14N)=0.166 barns (Handbook of Chemistry and Physics, 61st. edition, 1981 (CRC Press, Boca Raton, Florida)) and Q(7Li)=−0.041 barns (H. Orth, H. Ackermann and E. W. Otten, Z. Phys.A273,221(1975)).

  13. P. Blaha, J. Redinger, and K. Schwarz, Z. Phys.B57,273(1984).

    Google Scholar 

  14. R. S. Mulliken, J. Chem. Phys.23, 1833(1955).

    Google Scholar 

  15. G. Kerker, Phys. Rev.B23,6312(1981); R. Dovesi et al., Phys. Rev.B30,972 (1984).

    Google Scholar 

Download references

Author information

Authors and Affiliations

  1. Department of Physics, State University of New York at Albany, 12222, Albany, N.Y., USA

    P. C. Kelires, K. C. Mishra & T. P. Das

Authors
  1. P. C. Kelires
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. K. C. Mishra
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. T. P. Das
    View author publications

    You can also search for this author in PubMed Google Scholar

Rights and permissions

Reprints and permissions

About this article

Cite this article

Kelires, P.C., Mishra, K.C. & Das, T.P. Hartree-Fock cluster investigations of electronic structure and nuclear quadrupole interaction in the superionic conductor Li3N. Hyperfine Interact 34, 289–292 (1987). https://doi.org/10.1007/BF02072723

Download citation

  • Issue Date:

  • DOI: https://doi.org/10.1007/BF02072723

Keywords

Search

Navigation