Skip to main content
SpringerLink
Log in

Deformation charge distribution and total energy for perowskites

  • Published:
Zeitschrift für Physik B Condensed Matter

Abstract

A microscopic theory of solids is presented which allows the calculation of lattice properties from first principles. The method is based on the Density-Functional-Theory and a new version of the Linear-Muffin-Tin-Orbital method, which includes nonspherical charge distributions in the total energy calculations. Explicit results for BaTiO3 and SrTiO3 are reported. The deformations of the charge density due to a homogeneous volume change and due to a soft mode deformation were determined. Differences between BaTiO and SrTiO3 and the nature of the chemical bonding are discussed. Calculated cohesive energies and lattice constants agree well with experimental data.

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. Kunc, K., Martin, R.M.: In: Ab initio calculation of phonon spectra. Devreese, J.T., Doren, V.E. Van, Camp, P.E. Van (eds.). New York: Plenum Press 1983

    Google Scholar 

  2. Camp, P.E., Van, Doren, V.E. Van, Devreese, J.T.: In: Abinitio calculation of phonon spectra. Devreese, J.T., Doren, V.E Van, Camp, P.E. Van (eds.) New York: Plenum Press 1983

    Google Scholar 

  3. Mattheiss, L.F.: Phys. Rev. B6, 4718 (1972)

    Google Scholar 

  4. Michel-Calendini, F.M., Chermette, H., Weber, J.: J. Phys. C13, 1427 (1980)

    Google Scholar 

  5. Perkins, P.G., Winter, D.M.: J. Phys. C16, 3481 (1983)

    Google Scholar 

  6. Hohenberg, P., Kohn, W.: Phys. Rev.136, B864 (1964)

    Google Scholar 

  7. Andersen, O.K.: Phys. Rev. B12, 3060 (1975)

    Google Scholar 

  8. Christensen, N.E.: Phys. Rev. B29, 5547 (1984)

    Google Scholar 

  9. Weyrich, K.H.: Solid State Comm. (in press)

  10. Weyrich, K.H., Jepsen, O., Andersen, O.K.: (to be published)

  11. Harada, J., Pedersen, T., Barnea, Z.: Acta Crystallogr. A26, 336 (1970)

    Google Scholar 

  12. Migoni, R., Bilz, H., Bäuerle, D.: Phys. Rev. Lett.37, 1155 (1976)

    Google Scholar 

  13. Bussmann, A., Bilz, H., Roenspiess, R., Schwarz, K.: Ferroelectrics25, 343 (1980)

    Google Scholar 

  14. Schwitzgebel, G.: Private communication

Download references

Author information

Authors and Affiliations

  1. Theoretische Physik, Universität des Saarlandes, D-6600, Saarbrücken, Federal Republic of Germany

    K. -H. Weyrich & R. Siems

Authors
  1. K. -H. Weyrich
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. R. Siems
    View author publications

    You can also search for this author in PubMed Google Scholar

Additional information

Dedicated to Prof. Dr. H.E. Müser on the occasion of his 60th birthday

Rights and permissions

Reprints and permissions

About this article

Cite this article

Weyrich, K.H., Siems, R. Deformation charge distribution and total energy for perowskites. Z. Physik B - Condensed Matter 61, 63–68 (1985). https://doi.org/10.1007/BF01308943

Download citation

  • Received:

  • Issue Date:

  • DOI: https://doi.org/10.1007/BF01308943

Keywords

Search

Navigation