Journal
PHYSICAL REVIEW LETTERS
Volume 108, Issue 16, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.108.166403
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Funding
- US AFOSR [FA9550-10-1-0248]
- US DOE BES [DE-FG02-07ER15920]
- US ONR [N00014-11-1-0578]
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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.
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