The Abdus Salam International Centre for Theoretical Physics, Strada Costiera 11, Trieste, Italy.
J Phys Condens Matter. 2010 Jun 30;22(25):255502. doi: 10.1088/0953-8984/22/25/255502. Epub 2010 Jun 7.
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.
碱金属和碱土金属氧化物通过 Bader 的原子分子理论和密度泛函理论进行分析。特别关注对键临界点性质的分析。在阳离子和阴离子之间的键临界点处的动能密度和电子能带隙之间发现了线性关系。该结果可能为基态密度、键的性质和绝缘行为之间的关系提供新的线索。讨论了其普遍性。
