Rigorous definition of oxidation states of ions in solids

Lai Jiang, Sergey V. Levchenko, Andrew M. Rappe

Research output: Contribution to journalArticlepeer-review

41 Citations (Scopus)

Abstract

We present justification and a rigorous procedure for electron partitioning among atoms in extended systems. The method is based on wave-function topology and the modern theory of polarization, rather than charge density partitioning or wave-function projection, and, as such, reformulates the concept of oxidation state without assuming real-space charge transfer between atoms. This formulation provides rigorous electrostatics of finite-extent solids, including films and nanowires.

Original languageEnglish
Article number166403
JournalPhysical Review Letters
Volume108
Issue number16
DOIs
Publication statusPublished - 19 Apr 2012
Externally publishedYes

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