First-principles ionicity scales. II. Structural coordinates from atomic calculations
Journal Article
·
· Physical Review, B: Condensed Matter; (United States)
- Department of Physics, University of California, Berkeley, California 94720 (United States) Materials Sciences Division, Lawrence Berkeley Laboratory, Berkeley, California 94720 (United States)
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 semi- empirical Pauling ionicity scale is presented.
- DOE Contract Number:
- AC03-76SF00098
- OSTI ID:
- 6881061
- Journal Information:
- Physical Review, B: Condensed Matter; (United States), Vol. 47:8; ISSN 0163-1829
- Country of Publication:
- United States
- Language:
- English
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