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Cluster molecular orbital description of the electronic structures of mixed-valence iron oxides and silicates

Solid State Communications

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Abstract

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.

Additional Publication Details

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
Volume
58
Issue:
10
Year Published:
1986
Language:
English
Larger Work Type:
Article
Larger Work Subtype:
Journal Article
First page:
719
Last page:
723
Number of Pages:
5