Cluster molecular orbital description of the electronic structures of mixed-valence iron oxides and silicates
A molecular orbital description, based on spin-unrestricted X??-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 FeO6 coordination polyhedra. In agreement with Zener's double exchange model, FeFe bonding is found to stabilize ferromagnetic coupling between Fe2+ and Fe3+ cations. ?? 1986.
Citation Information
Publication Year | 1986 |
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Title | Cluster molecular orbital description of the electronic structures of mixed-valence iron oxides and silicates |
Authors | David M. Sherman |
Publication Type | Article |
Publication Subtype | Journal Article |
Series Title | Solid State Communications |
Index ID | 70015588 |
Record Source | USGS Publications Warehouse |