Overlap interactions and bonding in ionic solids
- 15 August 1986
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 34 (4) , 2787-2793
- https://doi.org/10.1103/physrevb.34.2787
Abstract
The virial theorem is used with tight-binding theory to show that the overlap repulsion should vary as 1/ in covalent solids, as 1/ in ionic solids, and as 1/ in inert-gas solids. The 1/ form is used to predict equilibrium spacings in alkali-metal halides and alkaline-earth chalcogenides. It is then combined with the equilibrium condition to obtain analytic formulas in terms of the tight-binding parameters for the cohesive energy, bulk modulus, and Grüneisen constant for these systems.
Keywords
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