TY - JOUR

T1 - Variational stabilization of the ionic charge densities in the electron-gas theory of crystals

T2 - Applications to MgO and CaO

AU - Wolf, George H.

AU - Bukowinski, Mark S.T.

PY - 1988/2

Y1 - 1988/2

N2 - 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.

AB - 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.

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U2 - 10.1007/BF00307509

DO - 10.1007/BF00307509

M3 - Article

AN - SCOPUS:34250093249

SN - 0342-1791

VL - 15

SP - 209

EP - 220

JO - Physics and Chemistry of Minerals

JF - Physics and Chemistry of Minerals

IS - 3

ER -