First-principles cluster expansion study of missing-row reconstructions of fcc (110) surfaces

Wei Chen*, David Schmidt, William F. Schneider, C. Wolverton

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

20 Scopus citations


Theoretical prediction of surface reconstructions is difficult and rare owing to the extremely large phase space of possible two-dimensional atomic surface configurations. Here, we demonstrate how a first-principles cluster expansion (CE) method can be used to identify a particular class of stable surface reconstructions involving the surface ordering of atoms and vacancies without any empirical input. We apply the method to late transition-metal (110) surfaces and correctly demonstrate the reconstruction tendency for 5d metals to reconstruct in the "missing row" (1×2) structure, but not 3d or 4d metals. In addition to providing physical insight into the origin of the reconstruction tendency, the CE also allows us to predict the finite-temperature stability of the reconstruction, the order-disorder (1×2) →(1×1) transition temperature, and the equilibrium shape of the surface islands.

Original languageEnglish (US)
Article number075415
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number7
StatePublished - Feb 15 2011

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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