Ab initio explanation of tunneling line shapes for the Kondo impurity state

Patrick Huang, Emily A. Carter

Research output: Contribution to journalArticlepeer-review

23 Scopus citations


We report an ab initio study of the Kondo states formed from a Co adatom on Cu(111) and Cu(100). The model consists of a CoCu n cluster (n = 5-19) embedded in (111) and (100) Cu slabs. An embedding potential derived from density functional theory treats the interaction between the periodic crystal surroundings and the CoCu n cluster, while strong electron correlations within CoCu n are explicitly accounted for via configuration interaction (CI) methods. Analysis of the embedded CI wave function provides insight into the nature of the Kondo state, specifically into the influence of the crystal host on the Co d-electronic structure. We predict that different d-orbitals are preferentially singly occupied in Co on Cu(111) versus Cu(100) as a result of the different crystalline environment. We propose that these variations in the local d-electronic structure on Co, not accounted for in previous theories, are responsible for the drastically different Kondo resonance line shapes observed in scanning tunneling microscopy experiments on these two surfaces.

Original languageEnglish (US)
Pages (from-to)1265-1269
Number of pages5
JournalNano Letters
Issue number4
StatePublished - Apr 2008

All Science Journal Classification (ASJC) codes

  • General Chemistry
  • Condensed Matter Physics
  • Mechanical Engineering
  • Bioengineering
  • General Materials Science


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