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Charge self-regulation upon changing the oxidation state of transition metals in insulators

Author

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  • Hannes Raebiger

    (National Renewable Energy Laboratory, Golden, Colorado 80401, USA)

  • Stephan Lany

    (National Renewable Energy Laboratory, Golden, Colorado 80401, USA)

  • Alex Zunger

    (National Renewable Energy Laboratory, Golden, Colorado 80401, USA)

Abstract

Transition metals: Taking charge The oxidation state of a transition metal in a crystal lattice is conventionally viewed as reflecting physical ionization: electrons have been transferred to or from the atom, leaving a point-like charged entity (ion). Such a picture is still sometimes invoked to describe the properties of, for example, transition-metal oxides. Yet quantum mechanical calculations suggest that, regardless of formal oxidation state, the local charge on the transition metal atoms is largely unchanged. Raebiger et al. rationalize this behaviour by looking at the response of the hybrid bonds, formed between the atom and its host crystal, to the addition or removal of electrons. They identify a self-regulating process that shifts the energy levels of these bonds in such a way that the local charge on the transition metal atom remains approximately constant.

Suggested Citation

  • Hannes Raebiger & Stephan Lany & Alex Zunger, 2008. "Charge self-regulation upon changing the oxidation state of transition metals in insulators," Nature, Nature, vol. 453(7196), pages 763-766, June.
    • Handle: RePEc:nat:nature:v:453:y:2008:i:7196:d:10.1038_nature07009
    DOI: 10.1038/nature07009
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    Cited by:

    1. Qianbao Wu & Junwu Liang & Mengjun Xiao & Chang Long & Lei Li & Zhenhua Zeng & Andraž Mavrič & Xia Zheng & Jing Zhu & Hai-Wei Liang & Hongfei Liu & Matjaz Valant & Wei Wang & Zhengxing Lv & Jiong Li &, 2023. "Non-covalent ligand-oxide interaction promotes oxygen evolution," Nature Communications, Nature, vol. 14(1), pages 1-12, December.
    2. Vadym V. Kulish & Daniel Koch & Sergei Manzhos, 2017. "Insertion of Mono- vs. Bi- vs. Trivalent Atoms in Prospective Active Electrode Materials for Electrochemical Batteries: An ab Initio Perspective," Energies, MDPI, vol. 10(12), pages 1-32, December.

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