Skip to main content
SpringerLink
Log in

Energy band structure and X-ray emission spectra of ZrC and ZrN

  • Published:
Zeitschrift für Physik B Condensed Matter

Abstract

Self-consistent augmented plane wave calculations are performed for ZrC and ZrN. The charge distributions resulting from valence bands in different regions of the unit cell are discussed and compared with related compounds, where the transition metal is varied between a 3d and 4d element of group IV and V. The limitations of the rigid band model are illustrated and general trends in the chemical bonding are discussed. In connection with X-ray emission spectra (XES) matrix element effects are shown for the three spectra Zr-LIII,-MIII, and-NIII. Further, comparison between theoretical and experimental XES is made with all data available for both ZrC and ZrN.

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. Bilz, H.: Z. Phys.153, 338 (1958)

    Google Scholar 

  2. Calais, J.L.: Adv. Phys.26, 847 (1977)

    Google Scholar 

  3. Neckel, A., Rastl, P., Eibler, R., Weinberger, P., Schwarz, K.: J. Phys. C.: Solid State Phys.9, 579 (1976)

    Google Scholar 

  4. Schwarz, K.: J. Phys. C10, 195 (1977)

    Google Scholar 

  5. Potorocha, V.I., Tskai, V.A., Geld, P.V.: Phys. Status Solidi b48, 119 (1971)

    Google Scholar 

  6. Alward, J.F., Fong, C.Y., El-Batanouny, M., Wooten, F.: Phys. Rev. B12, 1105 (1975)

    Google Scholar 

  7. Ihara, H., Hirabayashi, M., Nakagawa, H.: Phys. Rev. B14, 1707 (1976)

    Google Scholar 

  8. Ivanovsky, A.L., Zhukov, V.P., Gubanov, V.A., Shveikin, G.P., Weber, J.: J. Phys. Chem. Solids41, 1333 (1980)

    Google Scholar 

  9. Schwarz, K., Wimmer, E.: J. Phys. F10, 1001 (1980)

    Google Scholar 

  10. Koelling, D.D., Arbman, G.O.: J. Phys. F5, 2041 (1975)

    Google Scholar 

  11. Lehmann, G., Taut, M.: Phys. Status Solidi b54, 469 (1972)

    Google Scholar 

  12. Höchst, H., Bringans, R.D., Steiner, P., Wolf, Th.: (to be published)

  13. Mulliken, R.S.: J. Chem. Phys.23, 1833 (1955), 1841 (1955), 2338 (1955); and 2343 (1955)

    Google Scholar 

  14. Schwarz, K., Neckel, A.: Ber. Bunsenges. Phys. Chem.79, 1071 (1975)

    Google Scholar 

  15. Neckel, A., Schwarz, K., Eibler, R., Rastl, P., Weinberger, P.: Mikrochim. Acta Suppl.6, 257 (1975)

    Google Scholar 

  16. McGuire, E.J.: Phys. Rev. A2, 273 (1970); Phys. Rev. A3, 587 (1971)

    Google Scholar 

  17. Shulakov, A.S., Zimkina, T.M., Fomichov, V.A., Kurmaev, E.Z.: Fiz. Tverd. Tela15, 2092 (1973)

    Google Scholar 

  18. Nemoshkalenko, V.V., Krivitskii, V.P., Nesenjuk, A.P., Nikolajev, L.I., Shpak, A.P.: J. Phys. Chem. Solids36, 277 (1975)

    Google Scholar 

  19. Holliday, J.E.: Röntgensp. u. Chem. Bindung. Meisel, A. (Hrsg.), p. 139. Leipzig: Reprocolor 1966

    Google Scholar 

  20. Hafner, J., Hanke, W., Bilz, H.: Electron-phonon interactions. Riste, T. (ed.), p. 200. New York: Plenum Publ. Corp 1977

    Google Scholar 

  21. Dorrer, M., Eibler, R., Neckel, A.: Theor. Chim. Acta60, 313 (1981)

    Google Scholar 

Download references

Author information

Authors and Affiliations

  1. Institut für Technische Elektrochemie, Technische Universität, Getreidemarkt 9, A-1060, Wien, Austria

    K. Schwarz & H. Ripplinger

  2. Institut für Physikalische Chemie der Universität, Wien, Austria

    A. Neckel

Authors
  1. K. Schwarz
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. H. Ripplinger
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. A. Neckel
    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

Schwarz, K., Ripplinger, H. & Neckel, A. Energy band structure and X-ray emission spectra of ZrC and ZrN. Z. Physik B - Condensed Matter 48, 79–87 (1982). https://doi.org/10.1007/BF02026432

Download citation

  • Received:

  • Issue Date:

  • DOI: https://doi.org/10.1007/BF02026432

Keywords

Search

Navigation