Abstract
The electronic charge densities of NaF, MgO, and CaO are obtained by self-consistent band structure calculations using the augmented plane wave (APW) method. The fact that F− is stable, whilst O2− is unstable as a free ion affects the radial charge density of fluorides and ionic oxides significantly. The Watson sphere model can simulate the stabilizing crystalline environment of an O2− ion and provides an ionic density which, when superposed with the cation density, leads to a radial charge density in excellent agreement with the one obtained by our APW calculations. It is therefore meaningful to speak of an O2− ion, although the corresponding wave functions are more extended for O2− than for F−. Furthermore, the Watson sphere model can account for the main differences of the oxygen radial density between MgO and CaO and demonstrates that the polarizable O2− ion is strongly affected by its environment.
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
References
Yamashita, J., Asano, S.: J. Phys. Soc. Jpn.28, 1143 (1970)
Bhattacharya, G., Bilz, H., Brendeke, H., Chandrasekhar, H.R., Migoni, R., Mueller, G., Rabenau, A., Reiser, B., Schoenherr, E., Schulz, H., Von Alpen, U., Wagner, E.: Proceedings of the International Conference on Lattice Dynamics 1977, p. 133. Paris: Flammarion 1978
Rabenau, A.: Lithium nitride, Li3N, an unusual ionic conductor. In: Festkörperprobleme (Advances in solid state physics). Treusch, J. (ed.), Vol. XVIII, p. 77. Braunschweig: Vieweg 1978
Schwarz, K., Schulz, H.: Acta Crystallogr. Sect. A34, 994 (1978)
Schulz, H., Schwarz, K.: Acta Crystallogr. Sect. A34, 999 (1978)
Watson, R.E.:Phys. Rev.111, 1108 (1958)
Abarenkov, I.V., Antonova, I.M.: Phys. Status Solidi (b)92, 389 (1979)
Abarenkov, I.V., Antonova, I.M.: Phys. Status Solidi (b)93, 315 (1979)
Walch, P.F., Ellis, D.E.: Phys. Rev. B8, 5920 (1973)
Nagel, D.J., Klein, B.M., Fielek, B.L.: Bull. Am. Phys. Soc.25, 395 (1980)
Pantelides, S.T., Mickish, D.J., Kunz, A.B.: Phys. Rev. B10, 2602 (1974)
Seth, U., Chaney, R.: Phys. Rev. B12, 5923 (1975)
Antoci, S., Mihich, L.: Phys. Rev. B21, 799 (1980)
Neckel, A., Rastl, P., Eibler, R., Weinberger, P., Schwarz, K.: J. Phys. C9, 579 (1976)
Schwarz, K.: Phys. Rev. B5, 2466 (1972)
Hedin, L., Lundqvist, S.: J. Phys. (Paris)33, C3–73 (1972)
Wimmer, E., Neckel, A., Schwarz, K.: J. Phys. C12, 5441 (1979)
Schwarz, K., Herzig, P.: Solid State Commun.31, 825 (1979)
Löwdin, P.O.: Adv. Phys.5, 96 (1956)
Zunger, A., Freeman, A.J., Phys. Rev.16, 2901 (1977)
Vidal-Valat, G., Vidal, J.P., Kurki-Suonio, K.: Acta Crystallogr. Sect. A34, 594 (1978)
Barron, T.H.K.: Acta Crystallogr. Sect. A33, 602 (1977)
Schwarz, K.: Chem. Phys. Lett.57, 605 (1978)
Haberkorn, R., Buchanan, M., Bilz, H.: Solid State Commun.12, 681 (1973)
Rieder, K.H., Weinstein, B.A., Cardona, M., Bilz, H.: Phys. Rev. B8, 4780 (1973)
Bussmann, A., Bilz, H., Roenspiess, R., Schwarz, K.: Ferroelectrics25, 343 (1980)
Author information
Authors and Affiliations
Rights and permissions
About this article
Cite this article
Redinger, J., Schwarz, K. Electronic charge distribution of the polarizable O2− ion in MgO and CaO in contrast to the F− ion in NaF. Z. Physik B - Condensed Matter 40, 269–276 (1981). https://doi.org/10.1007/BF01292841
Received:
Issue Date:
DOI: https://doi.org/10.1007/BF01292841