Variational stabilization of the ionic charge densities in the electron-gas theory of crystals: Applications to MgO and CaO

George H. Wolf, Mark S.T. Bukowinski

Research output: Contribution to journalArticlepeer-review

60 Scopus citations

Abstract

The electron-gas theory of crystals is extended to include the effects of many-body forces that arise from both electrostatic and overlap interactions. These effects are incorporated through a self-consistent spherical relaxation of the ionic charge distributions such that the crystal binding energy is minimized. This variational model is used to compute the elastic constants and equations of state of MgO and CaO, and we compare its results to those derived from earlier electron-gas models. In the variational model, the anion charge distributions are markedly more sensitive to the local crystal environment than they are in the PIB or other electron-gas models. We find that for these oxides the variational model gives the best overall agreement with experiment for lattice constants, equations of state, dissociation energies, and elastic moduli.

Original languageEnglish (US)
Pages (from-to)209-220
Number of pages12
JournalPhysics and Chemistry of Minerals
Volume15
Issue number3
DOIs
StatePublished - Feb 1988
Externally publishedYes

ASJC Scopus subject areas

  • Materials Science(all)
  • Geochemistry and Petrology

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