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Journal Article

Charge transfer effects and photoemission in transition metal oxides

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Bagus, P. S., Freund, H.-J., Minerva, T., Pacchioni, G., & Parmigiani, F. (1996). Charge transfer effects and photoemission in transition metal oxides. Chemical Physics Letters, 251(1-2), 90-94. doi:10.1016/0009-2614(96)00070-X.

Cite as: https://hdl.handle.net/21.11116/0000-0009-B943-B
The role of charge transfer effects in the X-ray photoelectron spectra of oxides has been studied using a newly developed ab initio model Hamiltonian description for MnO and NiO. The reason that these effects are a minor perturbation for MnO while they are extremely important for NiO is identified as an atomic property of the transition metal cations. This property is the energetic advantage of adding a d electron to the cations which increases rapidly for heavier metal atoms.