期刊
JOURNAL OF PHYSICS-CONDENSED MATTER
卷 22, 期 25, 页码 -出版社
IOP PUBLISHING LTD
DOI: 10.1088/0953-8984/22/25/255502
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Alkali and alkaline-earth oxides are analysed by means of Bader's atom-in-molecule theory and density functional theory. Particular attention is devoted to the analysis of properties of the bond critical points. A linear relation is found between the kinetic-energy density at the bond critical point between cation and anion and the electronic band gap. This result might shed new light on the relationship between ground-state density, the nature of the bonds and insulating behaviour. Its generality is discussed.
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