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Molecular orbital (SCF-X-α-SW) theory of Fe 2+- Mn 3+ , Fe 3+- Mn 2+ , and Fe 3+- Mn 3+ charge transfer and magnetic exchange in oxides and silicates

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.

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David M. Sherman. 1990. Molecular orbital (SCF-X-α-SW) theory of Fe 2+- Mn 3+ , Fe 3+- Mn 2+ , and Fe 3+- Mn 3+ charge transfer and magnetic exchange in oxides and silicates. https://pubs.usgs.gov/publication/70016192

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