Molecular orbital (SCF-X-α-SW) theory of Fe2+-Mn3+, Fe3+-Mn2+, and Fe3+-Mn3+ charge transfer and magnetic exchange in oxides and silicates
American Mineralogist
By: David M. Sherman
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Abstract
Metal-metal charge-transfer and magnetic exchange interactions have important effects on the optical spectra, crystal chemistry, and physics of minerals. Previous molecular orbital calculations have provided insight on the nature of Fe2+-Fe3+ and Fe2+-Ti4+ charge-transfer transitions in oxides and silicates. In this work, spin-unrestricted molecular orbital calculations on (FeMnO10) clusters are used to study the nature of magnetic exchange and electron delocalization (charge transfer) associated with Fe3+-Mn2+, Fe3+-Mn3+, and Fe2+-Mn3+ interactions in oxides and silicates.
| Publication type | Article |
|---|---|
| Publication Subtype | Journal Article |
| Title | Molecular orbital (SCF-X-α-SW) theory of Fe2+-Mn3+, Fe3+-Mn2+, and Fe3+-Mn3+ charge transfer and magnetic exchange in oxides and silicates |
| Series title | American Mineralogist |
| Volume | 75 |
| Issue | 3-4 |
| Year Published | 1990 |
| Language | English |
| Description | 6 p. |
| First page | 256 |
| Last page | 261 |
| Online Only (Y/N) | N |
| Additional Online Files (Y/N) | N |