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 language||English (US)|
|Journal||Physical Review B - Condensed Matter and Materials Physics|
|State||Published - Feb 15 2011|
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics