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.
- Received 19 May 2009
DOI:https://doi.org/10.1103/PhysRevLett.108.166403
© 2012 American Physical Society