Self-consistent studies of d holes and d-band narrowing in a Cu (001) monolayer

C. S. Wang, A. J. Freeman

Research output: Contribution to journalArticlepeer-review

24 Citations (Scopus)


We report results of the first ab initio self-consistent (SC) calculations of the electronic structure of a Cu (001) monolayer using the newly developed numerical-basis-set linear-combination-of-atomic-orbitals method for thin films. The d holes found in the non-SC calculations of Cooper, and in those reported here, are not found to exist when the calculations are carried to self-consistency. The calculated narrowing of the d-band width of the monolayer relative to the bulk is consistent with several photoemission experiments.

Original languageEnglish
Pages (from-to)1714-1717
Number of pages4
JournalPhysical Review B
Issue number4
Publication statusPublished - 1978

ASJC Scopus subject areas

  • Condensed Matter Physics

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