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

Hannes Raebiger (), Stephan Lany and Alex Zunger ()
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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

Nature, 2008, vol. 453, issue 7196, 763-766

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.

Date: 2008
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DOI: 10.1038/nature07009

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