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

George Wolf, Mark S T Bukowinski

Research output: Contribution to journalArticle

60 Citations (Scopus)

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

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Electron gas
Charge density
stabilization
Stabilization
crystal
electron
Crystals
gas
Charge distribution
Equations of state
equation of state
Elastic constants
elastic modulus
Binding energy
Oxides
Lattice constants
Anions
energy
anion
Electrostatics

ASJC Scopus subject areas

  • Materials Science(all)
  • Geochemistry and Petrology

Cite this

Variational stabilization of the ionic charge densities in the electron-gas theory of crystals : Applications to MgO and CaO. / Wolf, George; Bukowinski, Mark S T.

In: Physics and Chemistry of Minerals, Vol. 15, No. 3, 02.1988, p. 209-220.

Research output: Contribution to journalArticle

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