Cluster molecular orbital description of the electronic structures of mixed-valence iron oxides and silicates
Solid State Communications
By: David M. Sherman
Links
- More information: Publisher Index Page (via DOI)
- Download citation as: RIS | Dublin Core
Abstract
A molecular orbital description, based on spin-unrestricted Xα-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.
| Publication type | Article |
|---|---|
| Publication Subtype | Journal Article |
| Title | Cluster molecular orbital description of the electronic structures of mixed-valence iron oxides and silicates |
| Series title | Solid State Communications |
| DOI | 10.1016/0038-1098(86)90509-0 |
| Volume | 58 |
| Issue | 10 |
| Year Published | 1986 |
| Language | English |
| Publisher | Elsevier |
| Description | 5 p. |
| First page | 719 |
| Last page | 723 |