First-principles ionicity scales. II. Structural coordinates from atomic calculations
- 15 February 1993
- journal article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 47 (8) , 4221-4225
- https://doi.org/10.1103/physrevb.47.4221
Abstract
Estimates of atomic size and electronegativity are obtained directly from first-principles calculations of the atomic valence electronic charge density. Significant information about the bonding in the solid state is extracted from the computed atomic parameters, and a first-principles mapping to the semiempirical Pauling ionicity scale is presented.Keywords
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