Tight-Binding Theory of Manganese and Iron Oxides

Abstract

The electronic structure is found to be understandable in terms of free-atom term values and universal interorbital coupling parameters, since self-consistent tight-binding calculations indicate that Coulomb shifts of the d-state energies are small. Special-point averages over the bands are seen to be equivalent to treatment of local octahedral clusters. The cohesive energy per manganese for MnO, Mn2O3, and MnO2, in which manganese exists in valence states Mn2+, Mn3+, and Mn4+, is very nearly the same and dominated by the transfer of manganese s electrons to oxygen p states. There are small corrections, one eV per Mn in all cases, from couplings of minority-spin states. Transferring one majority-spin electron from an upper cluster state to a nonbonding oxygen state adds 1.67 eV to the cohesion for Mn2O3, and two transfers adds twice that for MnO2 . The electronic and magnetic properties are consistent with this description and appear to be understandable in terms of the same parameters.

arXiv commentSubmitting to Phys. Rev. B

References in corpus (1)

• Heisenberg exchange in magnetic monoxides

Cited by in corpus (4)

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• Theoretical and Experimental Investigation on Structural, Electronic and Magnetic Properties of layered Mn5O8
• Oxygen atoms and molecules at Lanthanum-Strontium Manganite surfaces