USGS · 70015588
Cluster molecular orbital description of the electronic structures of mixed-valence iron oxides and silicates
Abstract
A molecular orbital description, based on spin-unrestricted X α-scattered wave calculations, is given for the electronic structures of mixed valence iron oxides and silicates. The cluster calculations show that electron hopping and optical intervalence charge-transger result from weak FeFe bonding across shared edges of FeO 6 coordination polyhedra. In agreement with Zener's double exchange model, FeFe bonding is found to stabilize ferromagnetic coupling between Fe 2+ and Fe 3+ cations.
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David M. Sherman. 1986. Cluster molecular orbital description of the electronic structures of mixed-valence iron oxides and silicates. https://doi.org/10.1016/0038-1098(86)90509-0
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