Wannier-based ionic-covalent theory
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covalent termsAip
•First-principles definition of ionicity and covalency in molecules and solids
78% Informative
The notions of ionicity and covalency of chemical bonds and effective atomic charges are fundamental yet elusive.
We develop a formalism based on Wannier functions with atomic orbital symmetry.
Unexpectedly, in diamond-like boron phosphide ( BP ), we find charges of +0.68 on phosphorus and 0.68 .
This anomaly is explained by the ZintlKlemm nature of this compound.
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