Bonding and equation of state for MgO
- 15 January 1983
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 27 (2) , 1271-1275
- https://doi.org/10.1103/physrevb.27.1271
Abstract
The bonding charge density in MgO is analyzed by the fitting of Slater-orbital expressions to the muffin-tin charge density derived in a self-consistent electronic-structure calculation. The ion densities that result suggest that a fully ionic bonding model is appropriate. Pair potentials, derived with the use of the Gordon-Kim method, are employed in the quasi-harmonic approximation to calculate an equation of state and other properties of MgO. The results are analyzed in the light of previous similar calculations for alkali halides.Keywords
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